Datasets:

kjappelbaum

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chemnlp-mp-cifs

like 0

ZrCrCuS4

Pmn2_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.568 _cell_length_b 11.246 _cell_length_c 12.846 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCrCuS4 _chemical_formula_sum 'Zr4 Cr4 Cu4 S16' _cell_volume 515.445 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.000 0.800 0.116 1.0 Zr Zr1 1 0.500 0.200 0.616 1.0 Zr Zr2 1 0.000 0.833 0.584 1.0 Zr Zr3 1 0.500 0.167 0.084 1.0 Cr Cr4 1 0.500 0.689 0.885 1.0 Cr Cr5 1 0.000 0.311 0.385 1.0 Cr Cr6 1 0.500 0.652 0.409 1.0 Cr Cr7 1 0.000 0.348 0.909 1.0 Cu Cu8 1 0.500 0.470 0.674 1.0 Cu Cu9 1 0.000 0.986 0.359 1.0 Cu Cu10 1 0.000 0.530 0.174 1.0 Cu Cu11 1 0.500 0.014 0.859 1.0 S S12 1 0.000 0.685 0.290 1.0 S S13 1 0.500 0.775 0.710 1.0 S S14 1 0.500 0.315 0.790 1.0 S S15 1 0.000 0.225 0.210 1.0 S S16 1 0.500 0.646 0.067 1.0 S S17 1 0.000 0.839 0.921 1.0 S S18 1 0.000 0.354 0.567 1.0 S S19 1 0.500 0.161 0.421 1.0 S S20 1 0.000 0.619 0.529 1.0 S S21 1 0.500 0.872 0.439 1.0 S S22 1 0.500 0.381 0.029 1.0 S S23 1 0.000 0.128 0.939 1.0 S S24 1 0.000 0.553 0.841 1.0 S S25 1 0.500 0.952 0.177 1.0 S S26 1 0.500 0.447 0.341 1.0 S S27 1 0.000 0.048 0.677 1.0 [/CIF]

CaV4(CoO7)2

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.657 _cell_length_b 6.823 _cell_length_c 11.258 _cell_angle_alpha 78.508 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaV4(CoO7)2 _chemical_formula_sum 'Ca4 V16 Co8 O56' _cell_volume 1103.243 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.876 0.675 0.972 1.0 Ca Ca1 1 0.376 0.325 0.528 1.0 Ca Ca2 1 0.124 0.325 0.028 1.0 Ca Ca3 1 0.624 0.675 0.472 1.0 V V4 1 0.865 0.159 0.982 1.0 V V5 1 0.009 0.582 0.687 1.0 V V6 1 0.491 0.582 0.187 1.0 V V7 1 0.991 0.418 0.313 1.0 V V8 1 0.704 0.493 0.794 1.0 V V9 1 0.204 0.507 0.706 1.0 V V10 1 0.296 0.507 0.206 1.0 V V11 1 0.796 0.493 0.294 1.0 V V12 1 0.509 0.418 0.813 1.0 V V13 1 0.137 0.127 0.481 1.0 V V14 1 0.637 0.873 0.019 1.0 V V15 1 0.863 0.873 0.519 1.0 V V16 1 0.365 0.841 0.518 1.0 V V17 1 0.635 0.159 0.482 1.0 V V18 1 0.135 0.841 0.018 1.0 V V19 1 0.363 0.127 0.981 1.0 Co Co20 1 0.671 0.361 0.079 1.0 Co Co21 1 0.171 0.639 0.421 1.0 Co Co22 1 0.329 0.639 0.921 1.0 Co Co23 1 0.829 0.361 0.579 1.0 Co Co24 1 0.756 0.003 0.248 1.0 Co Co25 1 0.256 0.997 0.252 1.0 Co Co26 1 0.244 0.997 0.752 1.0 Co Co27 1 0.744 0.003 0.748 1.0 O O28 1 0.972 0.249 0.971 1.0 O O29 1 0.472 0.751 0.529 1.0 O O30 1 0.028 0.751 0.029 1.0 O O31 1 0.528 0.249 0.471 1.0 O O32 1 0.840 0.008 0.875 1.0 O O33 1 0.340 0.992 0.625 1.0 O O34 1 0.160 0.992 0.125 1.0 O O35 1 0.660 0.008 0.375 1.0 O O36 1 0.846 0.008 0.125 1.0 O O37 1 0.346 0.992 0.375 1.0 O O38 1 0.154 0.992 0.875 1.0 O O39 1 0.654 0.008 0.625 1.0 O O40 1 0.291 0.333 0.951 1.0 O O41 1 0.791 0.667 0.549 1.0 O O42 1 0.709 0.667 0.049 1.0 O O43 1 0.209 0.333 0.451 1.0 O O44 1 0.356 0.021 0.130 1.0 O O45 1 0.856 0.979 0.370 1.0 O O46 1 0.644 0.979 0.870 1.0 O O47 1 0.144 0.021 0.630 1.0 O O48 1 0.335 0.940 0.894 1.0 O O49 1 0.434 0.605 0.833 1.0 O O50 1 0.835 0.060 0.606 1.0 O O51 1 0.165 0.940 0.394 1.0 O O52 1 0.469 0.309 0.705 1.0 O O53 1 0.969 0.691 0.795 1.0 O O54 1 0.531 0.691 0.295 1.0 O O55 1 0.031 0.309 0.205 1.0 O O56 1 0.474 0.226 0.948 1.0 O O57 1 0.974 0.774 0.552 1.0 O O58 1 0.526 0.774 0.052 1.0 O O59 1 0.026 0.226 0.448 1.0 O O60 1 0.893 0.561 0.203 1.0 O O61 1 0.393 0.439 0.297 1.0 O O62 1 0.107 0.439 0.797 1.0 O O63 1 0.607 0.561 0.703 1.0 O O64 1 0.749 0.306 0.222 1.0 O O65 1 0.249 0.694 0.278 1.0 O O66 1 0.251 0.694 0.778 1.0 O O67 1 0.751 0.306 0.722 1.0 O O68 1 0.710 0.369 0.463 1.0 O O69 1 0.210 0.631 0.037 1.0 O O70 1 0.290 0.631 0.537 1.0 O O71 1 0.790 0.369 0.963 1.0 O O72 1 0.734 0.706 0.291 1.0 O O73 1 0.234 0.294 0.209 1.0 O O74 1 0.266 0.294 0.709 1.0 O O75 1 0.766 0.706 0.791 1.0 O O76 1 0.878 0.403 0.413 1.0 O O77 1 0.378 0.597 0.087 1.0 O O78 1 0.122 0.597 0.587 1.0 O O79 1 0.622 0.403 0.913 1.0 O O80 1 0.066 0.605 0.333 1.0 O O81 1 0.566 0.395 0.167 1.0 O O82 1 0.934 0.395 0.667 1.0 O O83 1 0.665 0.060 0.106 1.0 [/CIF]

H6C6NO

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.987 _cell_length_b 14.899 _cell_length_c 19.867 _cell_angle_alpha 90.014 _cell_angle_beta 90.002 _cell_angle_gamma 90.002 _symmetry_Int_Tables_number 1 _chemical_formula_structural H6C6NO _chemical_formula_sum 'H12 C12 N2 O2' _cell_volume 2956.052 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.500 0.572 0.213 1.0 H H1 1 0.496 0.361 0.478 1.0 H H2 1 0.496 0.360 0.600 1.0 H H3 1 0.500 0.652 0.601 1.0 H H4 1 0.499 0.652 0.478 1.0 H H5 1 0.498 0.583 0.376 1.0 H H6 1 0.498 0.433 0.771 1.0 H H7 1 0.404 0.382 0.705 1.0 H H8 1 0.583 0.378 0.705 1.0 H H9 1 0.503 0.572 0.773 1.0 H H10 1 0.592 0.628 0.708 1.0 H H11 1 0.413 0.629 0.709 1.0 C C12 1 0.497 0.507 0.467 1.0 C C13 1 0.496 0.425 0.504 1.0 C C14 1 0.497 0.425 0.574 1.0 C C15 1 0.498 0.506 0.612 1.0 C C16 1 0.499 0.588 0.575 1.0 C C17 1 0.498 0.588 0.505 1.0 C C18 1 0.498 0.514 0.395 1.0 C C19 1 0.498 0.450 0.345 1.0 C C20 1 0.499 0.356 0.357 1.0 C C21 1 0.499 0.474 0.273 1.0 C C22 1 0.496 0.420 0.717 1.0 C C23 1 0.502 0.588 0.719 1.0 N N24 1 0.500 0.505 0.681 1.0 N N25 1 0.499 0.279 0.368 1.0 O O26 1 0.500 0.421 0.226 1.0 O O27 1 0.499 0.565 0.262 1.0 [/CIF]

HoZn(BiO3)2

Pmn2_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.602 _cell_length_b 6.386 _cell_length_c 8.573 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoZn(BiO3)2 _chemical_formula_sum 'Ho2 Zn2 Bi4 O12' _cell_volume 306.656 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.042 0.665 0.000 1.0 Ho Ho1 1 0.542 0.335 0.500 1.0 Zn Zn2 1 0.532 0.410 0.000 1.0 Zn Zn3 1 0.032 0.590 0.500 1.0 Bi Bi4 1 0.007 0.218 0.758 1.0 Bi Bi5 1 0.007 0.218 0.242 1.0 Bi Bi6 1 0.507 0.782 0.258 1.0 Bi Bi7 1 0.507 0.782 0.742 1.0 O O8 1 0.152 0.258 0.500 1.0 O O9 1 0.149 0.899 0.819 1.0 O O10 1 0.149 0.899 0.181 1.0 O O11 1 0.300 0.472 0.832 1.0 O O12 1 0.300 0.472 0.168 1.0 O O13 1 0.360 0.678 0.500 1.0 O O14 1 0.652 0.742 0.000 1.0 O O15 1 0.649 0.101 0.319 1.0 O O16 1 0.649 0.101 0.681 1.0 O O17 1 0.800 0.528 0.668 1.0 O O18 1 0.800 0.528 0.332 1.0 O O19 1 0.860 0.322 0.000 1.0 [/CIF]

Cu3N

P-3m1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.745 _cell_length_b 2.745 _cell_length_c 6.613 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3N _chemical_formula_sum 'Cu3 N1' _cell_volume 43.154 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.667 0.333 0.195 1.0 Cu Cu1 1 0.333 0.667 0.805 1.0 Cu Cu2 1 0.000 0.000 0.500 1.0 N N3 1 0.000 0.000 0.000 1.0 [/CIF]

Hf3CoF6

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.101 _cell_length_b 5.033 _cell_length_c 12.507 _cell_angle_alpha 92.058 _cell_angle_beta 88.857 _cell_angle_gamma 134.766 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3CoF6 _chemical_formula_sum 'Hf3 Co1 F6' _cell_volume 317.202 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.000 0.000 0.500 1.0 Hf Hf1 1 0.500 0.500 0.000 1.0 Hf Hf2 1 0.000 0.500 0.000 1.0 Co Co3 1 0.000 0.000 0.000 1.0 F F4 1 0.020 0.512 0.846 1.0 F F5 1 0.980 0.488 0.154 1.0 F F6 1 0.921 0.938 0.648 1.0 F F7 1 0.079 0.062 0.352 1.0 F F8 1 0.497 0.492 0.846 1.0 F F9 1 0.503 0.508 0.154 1.0 [/CIF]

Ca5CoPb3

P6_3/mcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.512 _cell_length_b 9.512 _cell_length_c 6.761 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5CoPb3 _chemical_formula_sum 'Ca10 Co2 Pb6' _cell_volume 529.775 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.251 0.000 0.250 1.0 Ca Ca1 1 0.749 0.000 0.750 1.0 Ca Ca2 1 0.000 0.251 0.250 1.0 Ca Ca3 1 0.000 0.749 0.750 1.0 Ca Ca4 1 0.749 0.749 0.250 1.0 Ca Ca5 1 0.251 0.251 0.750 1.0 Ca Ca6 1 0.333 0.667 0.000 1.0 Ca Ca7 1 0.667 0.333 0.000 1.0 Ca Ca8 1 0.667 0.333 0.500 1.0 Ca Ca9 1 0.333 0.667 0.500 1.0 Co Co10 1 0.000 0.000 0.000 1.0 Co Co11 1 0.000 0.000 0.500 1.0 Pb Pb12 1 0.605 0.000 0.250 1.0 Pb Pb13 1 0.395 0.000 0.750 1.0 Pb Pb14 1 0.000 0.605 0.250 1.0 Pb Pb15 1 0.000 0.395 0.750 1.0 Pb Pb16 1 0.395 0.395 0.250 1.0 Pb Pb17 1 0.605 0.605 0.750 1.0 [/CIF]

Na2O2

P-62m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.135 _cell_length_b 6.135 _cell_length_c 4.425 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2O2 _chemical_formula_sum 'Na6 O6' _cell_volume 144.249 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.000 0.700 0.500 1.0 Na Na1 1 0.300 0.300 0.500 1.0 Na Na2 1 0.700 0.000 0.500 1.0 Na Na3 1 0.000 0.366 0.000 1.0 Na Na4 1 0.634 0.634 0.000 1.0 Na Na5 1 0.366 0.000 0.000 1.0 O O6 1 0.667 0.333 0.326 1.0 O O7 1 0.667 0.333 0.674 1.0 O O8 1 0.333 0.667 0.674 1.0 O O9 1 0.333 0.667 0.326 1.0 O O10 1 0.000 0.000 0.828 1.0 O O11 1 0.000 0.000 0.172 1.0 [/CIF]

Ba4Ta10NiO30

Imm2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.037 _cell_length_b 10.037 _cell_length_c 10.037 _cell_angle_alpha 133.577 _cell_angle_beta 117.907 _cell_angle_gamma 80.946 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Ta10NiO30 _chemical_formula_sum 'Ba4 Ta10 Ni1 O30' _cell_volume 625.465 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.047 0.547 0.500 1.0 Ba Ba1 1 0.048 0.048 0.000 1.0 Ba Ba2 1 0.458 0.458 0.000 1.0 Ba Ba3 1 0.446 0.946 0.500 1.0 Ta Ta4 1 0.807 0.370 0.932 1.0 Ta Ta5 1 0.807 0.875 0.438 1.0 Ta Ta6 1 0.437 0.875 0.068 1.0 Ta Ta7 1 0.437 0.370 0.562 1.0 Ta Ta8 1 0.252 0.502 0.250 1.0 Ta Ta9 1 0.252 0.001 0.750 1.0 Ta Ta10 1 0.058 0.625 0.933 1.0 Ta Ta11 1 0.058 0.125 0.432 1.0 Ta Ta12 1 0.693 0.625 0.568 1.0 Ta Ta13 1 0.693 0.125 0.067 1.0 Ni Ni14 1 0.723 0.723 0.000 1.0 O O15 1 0.027 0.894 0.605 1.0 O O16 1 0.027 0.422 0.132 1.0 O O17 1 0.290 0.894 0.868 1.0 O O18 1 0.290 0.422 0.395 1.0 O O19 1 0.257 0.738 0.987 1.0 O O20 1 0.257 0.270 0.519 1.0 O O21 1 0.752 0.738 0.481 1.0 O O22 1 0.752 0.270 0.013 1.0 O O23 1 0.217 0.594 0.115 1.0 O O24 1 0.217 0.102 0.623 1.0 O O25 1 0.478 0.594 0.377 1.0 O O26 1 0.478 0.102 0.885 1.0 O O27 1 0.924 0.674 0.750 1.0 O O28 1 0.924 0.174 0.250 1.0 O O29 1 0.055 0.379 0.676 1.0 O O30 1 0.082 0.898 0.184 1.0 O O31 1 0.703 0.379 0.324 1.0 O O32 1 0.714 0.898 0.816 1.0 O O33 1 0.582 0.307 0.724 1.0 O O34 1 0.582 0.858 0.276 1.0 O O35 1 0.820 0.128 0.692 1.0 O O36 1 0.768 0.623 0.145 1.0 O O37 1 0.435 0.128 0.308 1.0 O O38 1 0.478 0.623 0.855 1.0 O O39 1 0.888 0.538 0.919 1.0 O O40 1 0.888 0.969 0.350 1.0 O O41 1 0.619 0.969 0.081 1.0 O O42 1 0.619 0.538 0.650 1.0 O O43 1 0.258 0.758 0.500 1.0 O O44 1 0.245 0.245 0.000 1.0 [/CIF]

Mn2AlCo

F-43m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.060 _cell_length_b 4.060 _cell_length_c 4.060 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2AlCo _chemical_formula_sum 'Mn2 Al1 Co1' _cell_volume 47.337 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.750 0.750 0.750 1.0 Mn Mn1 1 0.000 0.000 0.000 1.0 Al Al2 1 0.250 0.250 0.250 1.0 Co Co3 1 0.500 0.500 0.500 1.0 [/CIF]

K3U

Pm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.127 _cell_length_b 6.127 _cell_length_c 6.127 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3U _chemical_formula_sum 'K3 U1' _cell_volume 230.041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.500 0.000 0.500 1.0 K K1 1 0.000 0.500 0.500 1.0 K K2 1 0.500 0.500 0.000 1.0 U U3 1 0.000 0.000 0.000 1.0 [/CIF]

La2TcNiO6

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.604 _cell_length_b 5.604 _cell_length_c 5.604 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2TcNiO6 _chemical_formula_sum 'La2 Tc1 Ni1 O6' _cell_volume 124.450 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.250 0.250 0.250 1.0 La La1 1 0.750 0.750 0.750 1.0 Tc Tc2 1 0.500 0.500 0.500 1.0 Ni Ni3 1 0.000 0.000 0.000 1.0 O O4 1 0.749 0.749 0.251 1.0 O O5 1 0.251 0.749 0.251 1.0 O O6 1 0.749 0.251 0.251 1.0 O O7 1 0.251 0.251 0.749 1.0 O O8 1 0.749 0.251 0.749 1.0 O O9 1 0.251 0.749 0.749 1.0 [/CIF]

NaAuO2

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.022 _cell_length_b 3.596 _cell_length_c 5.601 _cell_angle_alpha 79.872 _cell_angle_beta 74.348 _cell_angle_gamma 65.150 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAuO2 _chemical_formula_sum 'Na1 Au1 O2' _cell_volume 53.037 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.500 0.500 0.500 1.0 Au Au1 1 0.500 0.000 0.000 1.0 O O2 1 0.090 0.069 0.752 1.0 O O3 1 0.910 0.931 0.248 1.0 [/CIF]

AgTeNO5

Pbcn

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.369 _cell_length_b 5.709 _cell_length_c 14.529 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgTeNO5 _chemical_formula_sum 'Ag4 Te4 N4 O20' _cell_volume 445.345 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.250 0.500 0.614 1.0 Ag Ag1 1 0.750 0.500 0.386 1.0 Ag Ag2 1 0.250 0.000 0.114 1.0 Ag Ag3 1 0.750 0.000 0.886 1.0 Te Te4 1 0.750 0.000 0.561 1.0 Te Te5 1 0.250 0.000 0.439 1.0 Te Te6 1 0.250 0.500 0.939 1.0 Te Te7 1 0.750 0.500 0.061 1.0 N N8 1 0.750 0.500 0.743 1.0 N N9 1 0.750 0.000 0.243 1.0 N N10 1 0.250 0.000 0.757 1.0 N N11 1 0.250 0.500 0.257 1.0 O O12 1 0.935 0.297 0.977 1.0 O O13 1 0.102 0.134 0.714 1.0 O O14 1 0.898 0.866 0.286 1.0 O O15 1 0.398 0.634 0.214 1.0 O O16 1 0.565 0.703 0.977 1.0 O O17 1 0.102 0.366 0.214 1.0 O O18 1 0.398 0.866 0.714 1.0 O O19 1 0.602 0.134 0.286 1.0 O O20 1 0.750 0.500 0.655 1.0 O O21 1 0.250 0.500 0.345 1.0 O O22 1 0.602 0.366 0.786 1.0 O O23 1 0.065 0.703 0.023 1.0 O O24 1 0.750 0.000 0.155 1.0 O O25 1 0.898 0.634 0.786 1.0 O O26 1 0.250 0.000 0.845 1.0 O O27 1 0.065 0.797 0.523 1.0 O O28 1 0.435 0.297 0.023 1.0 O O29 1 0.435 0.203 0.523 1.0 O O30 1 0.565 0.797 0.477 1.0 O O31 1 0.935 0.203 0.477 1.0 [/CIF]

Ca2TaInO6

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.776 _cell_length_b 5.574 _cell_length_c 9.758 _cell_angle_alpha 55.190 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2TaInO6 _chemical_formula_sum 'Ca4 Ta2 In2 O12' _cell_volume 257.930 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.445 0.236 0.750 1.0 Ca Ca1 1 0.555 0.764 0.250 1.0 Ca Ca2 1 0.945 0.764 0.750 1.0 Ca Ca3 1 0.055 0.236 0.250 1.0 Ta Ta4 1 0.000 0.500 0.500 1.0 Ta Ta5 1 0.500 0.500 0.000 1.0 In In6 1 0.000 0.000 0.000 1.0 In In7 1 0.500 0.000 0.500 1.0 O O8 1 0.039 0.369 0.738 1.0 O O9 1 0.961 0.631 0.262 1.0 O O10 1 0.539 0.631 0.762 1.0 O O11 1 0.461 0.369 0.238 1.0 O O12 1 0.689 0.845 0.946 1.0 O O13 1 0.311 0.155 0.054 1.0 O O14 1 0.189 0.155 0.554 1.0 O O15 1 0.811 0.845 0.446 1.0 O O16 1 0.211 0.743 0.941 1.0 O O17 1 0.789 0.257 0.059 1.0 O O18 1 0.711 0.257 0.559 1.0 O O19 1 0.289 0.743 0.441 1.0 [/CIF]

CsGaCl4

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.108 _cell_length_b 9.468 _cell_length_c 11.808 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsGaCl4 _chemical_formula_sum 'Cs4 Ga4 Cl16' _cell_volume 794.720 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.750 0.665 0.319 1.0 Cs Cs1 1 0.750 0.835 0.819 1.0 Cs Cs2 1 0.250 0.165 0.181 1.0 Cs Cs3 1 0.250 0.335 0.681 1.0 Ga Ga4 1 0.750 0.306 0.928 1.0 Ga Ga5 1 0.250 0.806 0.572 1.0 Ga Ga6 1 0.250 0.694 0.072 1.0 Ga Ga7 1 0.750 0.194 0.428 1.0 Cl Cl8 1 0.250 0.549 0.216 1.0 Cl Cl9 1 0.750 0.049 0.284 1.0 Cl Cl10 1 0.250 0.915 0.410 1.0 Cl Cl11 1 0.502 0.330 0.415 1.0 Cl Cl12 1 0.750 0.085 0.590 1.0 Cl Cl13 1 0.750 0.415 0.090 1.0 Cl Cl14 1 0.250 0.585 0.910 1.0 Cl Cl15 1 0.498 0.830 0.085 1.0 Cl Cl16 1 0.998 0.330 0.415 1.0 Cl Cl17 1 0.498 0.670 0.585 1.0 Cl Cl18 1 0.998 0.170 0.915 1.0 Cl Cl19 1 0.502 0.170 0.915 1.0 Cl Cl20 1 0.750 0.451 0.784 1.0 Cl Cl21 1 0.002 0.830 0.085 1.0 Cl Cl22 1 0.002 0.670 0.585 1.0 Cl Cl23 1 0.250 0.951 0.716 1.0 [/CIF]

Hf2SiH

I4/mcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.329 _cell_length_b 5.329 _cell_length_c 5.329 _cell_angle_alpha 104.880 _cell_angle_beta 104.880 _cell_angle_gamma 119.105 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2SiH _chemical_formula_sum 'Hf4 Si2 H2' _cell_volume 113.998 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.164 0.664 0.827 1.0 Hf Hf1 1 0.836 0.336 0.173 1.0 Hf Hf2 1 0.336 0.164 0.500 1.0 Hf Hf3 1 0.664 0.836 0.500 1.0 Si Si4 1 0.250 0.250 0.000 1.0 Si Si5 1 0.750 0.750 0.000 1.0 H H6 1 0.750 0.250 0.500 1.0 H H7 1 0.250 0.750 0.500 1.0 [/CIF]

Ta3Co5B2

P4/mbm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.398 _cell_length_b 8.398 _cell_length_c 3.248 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3Co5B2 _chemical_formula_sum 'Ta6 Co10 B4' _cell_volume 229.062 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.500 0.500 0.000 1.0 Ta Ta1 1 0.000 0.000 0.000 1.0 Ta Ta2 1 0.825 0.325 0.000 1.0 Ta Ta3 1 0.175 0.675 0.000 1.0 Ta Ta4 1 0.325 0.175 0.000 1.0 Ta Ta5 1 0.675 0.825 0.000 1.0 Co Co6 1 0.500 0.000 0.500 1.0 Co Co7 1 0.000 0.500 0.500 1.0 Co Co8 1 0.720 0.570 0.500 1.0 Co Co9 1 0.280 0.430 0.500 1.0 Co Co10 1 0.220 0.930 0.500 1.0 Co Co11 1 0.780 0.070 0.500 1.0 Co Co12 1 0.430 0.720 0.500 1.0 Co Co13 1 0.570 0.280 0.500 1.0 Co Co14 1 0.070 0.220 0.500 1.0 Co Co15 1 0.930 0.780 0.500 1.0 B B16 1 0.618 0.118 0.000 1.0 B B17 1 0.382 0.882 0.000 1.0 B B18 1 0.118 0.382 0.000 1.0 B B19 1 0.882 0.618 0.000 1.0 [/CIF]

Ba5Sn3

I4/mcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.086 _cell_length_b 9.086 _cell_length_c 10.764 _cell_angle_alpha 114.965 _cell_angle_beta 114.965 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5Sn3 _chemical_formula_sum 'Ba10 Sn6' _cell_volume 712.894 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.678 0.178 0.717 1.0 Ba Ba1 1 0.962 0.462 0.283 1.0 Ba Ba2 1 0.000 0.000 0.000 1.0 Ba Ba3 1 0.500 0.500 0.000 1.0 Ba Ba4 1 0.038 0.538 0.717 1.0 Ba Ba5 1 0.178 0.038 0.717 1.0 Ba Ba6 1 0.538 0.678 0.717 1.0 Ba Ba7 1 0.822 0.962 0.283 1.0 Ba Ba8 1 0.462 0.322 0.283 1.0 Ba Ba9 1 0.322 0.822 0.283 1.0 Sn Sn10 1 0.750 0.750 0.500 1.0 Sn Sn11 1 0.250 0.250 0.500 1.0 Sn Sn12 1 0.614 0.114 0.000 1.0 Sn Sn13 1 0.886 0.614 0.000 1.0 Sn Sn14 1 0.114 0.386 0.000 1.0 Sn Sn15 1 0.386 0.886 0.000 1.0 [/CIF]

HfMg6VO8

P4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.823 _cell_length_b 4.338 _cell_length_c 4.338 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMg6VO8 _chemical_formula_sum 'Hf1 Mg6 V1 O8' _cell_volume 166.024 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.000 0.500 0.500 1.0 Mg Mg1 1 0.500 0.000 0.000 1.0 Mg Mg2 1 0.500 0.500 0.500 1.0 Mg Mg3 1 0.259 0.000 0.500 1.0 Mg Mg4 1 0.741 0.000 0.500 1.0 Mg Mg5 1 0.259 0.500 0.000 1.0 Mg Mg6 1 0.741 0.500 0.000 1.0 V V7 1 0.000 0.000 0.000 1.0 O O8 1 0.257 0.000 0.000 1.0 O O9 1 0.743 0.000 0.000 1.0 O O10 1 0.258 0.500 0.500 1.0 O O11 1 0.742 0.500 0.500 1.0 O O12 1 0.000 0.000 0.500 1.0 O O13 1 0.500 0.000 0.500 1.0 O O14 1 0.000 0.500 0.000 1.0 O O15 1 0.500 0.500 0.000 1.0 [/CIF]

BaZnCuF7

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.980 _cell_length_b 5.615 _cell_length_c 9.630 _cell_angle_alpha 86.732 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZnCuF7 _chemical_formula_sum 'Ba4 Zn4 Cu4 F28' _cell_volume 538.709 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.318 0.741 0.499 1.0 Ba Ba1 1 0.818 0.259 0.001 1.0 Ba Ba2 1 0.682 0.259 0.500 1.0 Ba Ba3 1 0.182 0.741 1.000 1.0 Zn Zn4 1 0.399 0.303 0.811 1.0 Zn Zn5 1 0.899 0.697 0.689 1.0 Zn Zn6 1 0.101 0.303 0.311 1.0 Zn Zn7 1 0.601 0.697 0.189 1.0 Cu Cu8 1 0.613 0.806 0.812 1.0 Cu Cu9 1 0.387 0.194 0.188 1.0 Cu Cu10 1 0.887 0.806 0.312 1.0 Cu Cu11 1 0.113 0.194 0.688 1.0 F F12 1 0.443 0.892 0.122 1.0 F F13 1 0.049 0.639 0.370 1.0 F F14 1 0.707 0.525 0.752 1.0 F F15 1 0.293 0.475 0.248 1.0 F F16 1 0.458 0.111 0.366 1.0 F F17 1 0.808 0.740 0.498 1.0 F F18 1 0.776 0.978 0.753 1.0 F F19 1 0.958 0.889 0.134 1.0 F F20 1 0.451 0.639 0.870 1.0 F F21 1 0.207 0.475 0.748 1.0 F F22 1 0.057 0.892 0.622 1.0 F F23 1 0.557 0.108 0.878 1.0 F F24 1 0.276 0.022 0.747 1.0 F F25 1 0.958 0.614 0.877 1.0 F F26 1 0.542 0.889 0.634 1.0 F F27 1 0.042 0.111 0.866 1.0 F F28 1 0.224 0.022 0.247 1.0 F F29 1 0.943 0.108 0.378 1.0 F F30 1 0.458 0.386 0.623 1.0 F F31 1 0.951 0.361 0.630 1.0 F F32 1 0.042 0.386 0.123 1.0 F F33 1 0.724 0.978 0.253 1.0 F F34 1 0.542 0.614 0.377 1.0 F F35 1 0.308 0.260 0.002 1.0 F F36 1 0.192 0.260 0.502 1.0 F F37 1 0.692 0.740 0.998 1.0 F F38 1 0.549 0.361 0.130 1.0 F F39 1 0.793 0.525 0.252 1.0 [/CIF]

MgMn6O11F

Pm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.197 _cell_length_b 7.715 _cell_length_c 2.909 _cell_angle_alpha 89.999 _cell_angle_beta 89.999 _cell_angle_gamma 110.041 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn6O11F _chemical_formula_sum 'Mg1 Mn6 O11 F1' _cell_volume 214.942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.166 0.335 0.512 1.0 Mn Mn1 1 0.993 0.945 0.012 1.0 Mn Mn2 1 0.339 0.149 0.512 1.0 Mn Mn3 1 0.995 0.524 0.512 1.0 Mn Mn4 1 0.665 0.372 0.012 1.0 Mn Mn5 1 0.342 0.722 0.012 1.0 Mn Mn6 1 0.667 0.808 0.512 1.0 O O7 1 0.125 0.053 0.512 1.0 O O8 1 0.025 0.362 0.012 1.0 O O9 1 0.307 0.307 0.012 1.0 O O10 1 0.990 0.679 0.012 1.0 O O11 1 0.536 0.281 0.512 1.0 O O12 1 0.209 0.618 0.512 1.0 O O13 1 0.468 0.732 0.512 1.0 O O14 1 0.796 0.401 0.512 1.0 O O15 1 0.668 0.651 0.012 1.0 O O16 1 0.348 0.994 0.012 1.0 O O17 1 0.865 0.921 0.512 1.0 F F18 1 0.665 0.981 0.012 1.0 [/CIF]

K6Al11Si13Ag5O48

Pm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.602 _cell_length_b 12.397 _cell_length_c 12.694 _cell_angle_alpha 89.658 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K6Al11Si13Ag5O48 _chemical_formula_sum 'K6 Al11 Si13 Ag5 O48' _cell_volume 1983.203 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.608 0.001 0.460 1.0 K K1 1 0.392 0.001 0.460 1.0 K K2 1 0.773 0.239 0.240 1.0 K K3 1 0.772 0.762 0.240 1.0 K K4 1 0.228 0.762 0.240 1.0 K K5 1 0.227 0.239 0.240 1.0 Al Al6 1 0.820 0.999 0.636 1.0 Al Al7 1 0.180 0.999 0.636 1.0 Al Al8 1 0.000 0.190 0.634 1.0 Al Al9 1 0.823 0.998 0.372 1.0 Al Al10 1 0.000 0.806 0.378 1.0 Al Al11 1 0.177 0.998 0.372 1.0 Al Al12 1 0.000 0.191 0.374 1.0 Al Al13 1 0.627 1.000 0.182 1.0 Al Al14 1 0.373 1.000 0.182 1.0 Al Al15 1 0.000 0.630 0.175 1.0 Al Al16 1 0.000 0.371 0.172 1.0 Si Si17 1 0.625 0.813 0.997 1.0 Si Si18 1 0.813 0.374 0.994 1.0 Si Si19 1 0.375 0.813 0.997 1.0 Si Si20 1 0.186 0.629 0.994 1.0 Si Si21 1 0.625 0.187 0.995 1.0 Si Si22 1 0.187 0.374 0.994 1.0 Si Si23 1 0.374 1.000 0.820 1.0 Si Si24 1 0.626 1.000 0.820 1.0 Si Si25 1 0.000 0.375 0.822 1.0 Si Si26 1 0.000 0.630 0.822 1.0 Si Si27 1 0.000 0.811 0.635 1.0 Si Si28 1 0.814 0.629 0.994 1.0 Si Si29 1 0.375 0.187 0.995 1.0 Ag Ag30 1 0.189 0.196 0.805 1.0 Ag Ag31 1 0.811 0.196 0.805 1.0 Ag Ag32 1 0.197 0.810 0.806 1.0 Ag Ag33 1 0.803 0.810 0.806 1.0 Ag Ag34 1 0.000 0.001 0.226 1.0 O O35 1 0.706 0.708 0.985 1.0 O O36 1 0.774 0.502 0.987 1.0 O O37 1 0.500 0.771 0.988 1.0 O O38 1 0.706 0.293 0.984 1.0 O O39 1 0.294 0.708 0.985 1.0 O O40 1 0.294 0.293 0.984 1.0 O O41 1 0.888 0.657 0.887 1.0 O O42 1 0.651 0.889 0.891 1.0 O O43 1 0.651 0.110 0.889 1.0 O O44 1 0.112 0.657 0.887 1.0 O O45 1 0.889 0.350 0.889 1.0 O O46 1 0.349 0.889 0.891 1.0 O O47 1 0.349 0.110 0.889 1.0 O O48 1 0.111 0.350 0.889 1.0 O O49 1 0.500 1.000 0.789 1.0 O O50 1 0.000 0.504 0.795 1.0 O O51 1 0.699 0.994 0.716 1.0 O O52 1 0.000 0.302 0.721 1.0 O O53 1 0.301 0.994 0.716 1.0 O O54 1 0.000 0.704 0.717 1.0 O O55 1 0.892 0.879 0.670 1.0 O O56 1 0.887 0.114 0.675 1.0 O O57 1 0.108 0.879 0.670 1.0 O O58 1 0.113 0.114 0.675 1.0 O O59 1 0.786 0.996 0.506 1.0 O O60 1 0.000 0.226 0.505 1.0 O O61 1 0.214 0.996 0.506 1.0 O O62 1 0.000 0.776 0.515 1.0 O O63 1 0.889 0.881 0.342 1.0 O O64 1 0.889 0.114 0.336 1.0 O O65 1 0.111 0.881 0.342 1.0 O O66 1 0.111 0.114 0.336 1.0 O O67 1 0.000 0.289 0.279 1.0 O O68 1 0.708 0.998 0.292 1.0 O O69 1 0.292 0.998 0.292 1.0 O O70 1 0.000 0.705 0.286 1.0 O O71 1 0.500 1.000 0.235 1.0 O O72 1 0.000 0.500 0.208 1.0 O O73 1 0.882 0.659 0.096 1.0 O O74 1 0.648 0.882 0.101 1.0 O O75 1 0.649 0.118 0.100 1.0 O O76 1 0.118 0.659 0.096 1.0 O O77 1 0.880 0.344 0.096 1.0 O O78 1 0.352 0.882 0.101 1.0 O O79 1 0.351 0.118 0.100 1.0 O O80 1 0.120 0.344 0.096 1.0 O O81 1 0.500 0.229 0.986 1.0 O O82 1 0.226 0.502 0.987 1.0 [/CIF]

Te2MoW3(SeS2)2

P3m1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.308 _cell_length_b 3.308 _cell_length_c 39.669 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Te2MoW3(SeS2)2 _chemical_formula_sum 'Te2 Mo1 W3 Se2 S4' _cell_volume 375.822 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.000 0.000 0.331 1.0 Te Te1 1 0.000 0.000 0.234 1.0 Mo Mo2 1 0.000 0.000 0.092 1.0 W W3 1 0.000 0.000 0.470 1.0 W W4 1 0.333 0.667 0.282 1.0 W W5 1 0.333 0.667 0.658 1.0 Se Se6 1 0.333 0.667 0.050 1.0 Se Se7 1 0.333 0.667 0.135 1.0 S S8 1 0.000 0.000 0.696 1.0 S S9 1 0.333 0.667 0.432 1.0 S S10 1 0.333 0.667 0.509 1.0 S S11 1 0.000 0.000 0.619 1.0 [/CIF]

Pd(CN)2

P4_2/mnm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.572 _cell_length_b 6.635 _cell_length_c 6.635 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pd(CN)2 _chemical_formula_sum 'Pd2 C4 N4' _cell_volume 157.269 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.250 0.500 0.000 1.0 Pd Pd1 1 0.750 0.000 0.500 1.0 C C2 1 0.250 0.711 0.211 1.0 C C3 1 0.250 0.289 0.789 1.0 C C4 1 0.750 0.789 0.711 1.0 C C5 1 0.750 0.211 0.289 1.0 N N6 1 0.250 0.837 0.337 1.0 N N7 1 0.250 0.163 0.663 1.0 N N8 1 0.750 0.663 0.837 1.0 N N9 1 0.750 0.337 0.163 1.0 [/CIF]

Nd2MnRhO6

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.859 _cell_length_b 5.560 _cell_length_c 9.331 _cell_angle_alpha 54.944 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2MnRhO6 _chemical_formula_sum 'Nd4 Mn2 Rh2 O12' _cell_volume 248.811 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.568 0.730 0.750 1.0 Nd Nd1 1 0.068 0.270 0.750 1.0 Nd Nd2 1 0.432 0.270 0.250 1.0 Nd Nd3 1 0.932 0.730 0.250 1.0 Mn Mn4 1 0.500 0.000 0.000 1.0 Mn Mn5 1 0.000 0.000 0.500 1.0 Rh Rh6 1 0.500 0.500 0.500 1.0 Rh Rh7 1 0.000 0.500 0.000 1.0 O O8 1 0.967 0.859 0.744 1.0 O O9 1 0.467 0.141 0.756 1.0 O O10 1 0.033 0.141 0.256 1.0 O O11 1 0.533 0.859 0.244 1.0 O O12 1 0.800 0.248 0.948 1.0 O O13 1 0.300 0.752 0.552 1.0 O O14 1 0.200 0.357 0.450 1.0 O O15 1 0.700 0.643 0.050 1.0 O O16 1 0.200 0.752 0.052 1.0 O O17 1 0.700 0.248 0.448 1.0 O O18 1 0.800 0.643 0.550 1.0 O O19 1 0.300 0.357 0.950 1.0 [/CIF]

Li2TeO3

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.113 _cell_length_b 5.367 _cell_length_c 7.623 _cell_angle_alpha 92.174 _cell_angle_beta 94.571 _cell_angle_gamma 61.541 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2TeO3 _chemical_formula_sum 'Li4 Te2 O6' _cell_volume 183.340 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.361 0.685 0.118 1.0 Li Li1 1 0.045 0.316 0.118 1.0 Li Li2 1 0.639 0.315 0.882 1.0 Li Li3 1 0.955 0.684 0.882 1.0 Te Te4 1 0.731 0.000 0.285 1.0 Te Te5 1 0.269 1.000 0.715 1.0 O O6 1 0.675 0.300 0.143 1.0 O O7 1 0.975 0.700 0.144 1.0 O O8 1 0.370 0.000 0.235 1.0 O O9 1 0.630 1.000 0.765 1.0 O O10 1 0.025 0.300 0.856 1.0 O O11 1 0.325 0.700 0.857 1.0 [/CIF]

FeC3NCl3O2

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.827 _cell_length_b 7.187 _cell_length_c 18.194 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeC3NCl3O2 _chemical_formula_sum 'Fe4 C12 N4 Cl12 O8' _cell_volume 892.636 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.000 0.500 0.000 1.0 Fe Fe1 1 0.500 0.000 0.500 1.0 Fe Fe2 1 0.000 0.000 0.000 1.0 Fe Fe3 1 0.500 0.500 0.500 1.0 C C4 1 0.498 0.750 0.148 1.0 C C5 1 0.002 0.750 0.648 1.0 C C6 1 0.502 0.250 0.852 1.0 C C7 1 0.998 0.250 0.352 1.0 C C8 1 0.816 0.652 0.228 1.0 C C9 1 0.684 0.848 0.728 1.0 C C10 1 0.184 0.152 0.772 1.0 C C11 1 0.316 0.348 0.272 1.0 C C12 1 0.184 0.348 0.772 1.0 C C13 1 0.316 0.152 0.272 1.0 C C14 1 0.816 0.848 0.228 1.0 C C15 1 0.684 0.652 0.728 1.0 N N16 1 0.651 0.750 0.180 1.0 N N17 1 0.849 0.750 0.680 1.0 N N18 1 0.349 0.250 0.820 1.0 N N19 1 0.151 0.250 0.320 1.0 Cl Cl20 1 0.075 0.750 0.916 1.0 Cl Cl21 1 0.425 0.750 0.416 1.0 Cl Cl22 1 0.925 0.250 0.084 1.0 Cl Cl23 1 0.575 0.250 0.584 1.0 Cl Cl24 1 0.040 0.750 0.171 1.0 Cl Cl25 1 0.460 0.750 0.671 1.0 Cl Cl26 1 0.960 0.250 0.829 1.0 Cl Cl27 1 0.540 0.250 0.329 1.0 Cl Cl28 1 0.624 0.750 0.967 1.0 Cl Cl29 1 0.876 0.750 0.467 1.0 Cl Cl30 1 0.376 0.250 0.033 1.0 Cl Cl31 1 0.124 0.250 0.533 1.0 O O32 1 0.714 0.568 0.004 1.0 O O33 1 0.786 0.932 0.504 1.0 O O34 1 0.286 0.068 0.996 1.0 O O35 1 0.214 0.432 0.496 1.0 O O36 1 0.286 0.432 0.996 1.0 O O37 1 0.214 0.068 0.496 1.0 O O38 1 0.714 0.932 0.004 1.0 O O39 1 0.786 0.568 0.504 1.0 [/CIF]

La3SiI3

I4_132

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.021 _cell_length_b 11.019 _cell_length_c 11.020 _cell_angle_alpha 109.466 _cell_angle_beta 109.473 _cell_angle_gamma 109.469 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3SiI3 _chemical_formula_sum 'La12 Si4 I12' _cell_volume 1030.145 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.469 0.484 0.234 1.0 La La1 1 0.750 0.234 0.266 1.0 La La2 1 0.750 0.016 0.484 1.0 La La3 1 0.234 0.469 0.484 1.0 La La4 1 0.266 0.750 0.234 1.0 La La5 1 0.031 0.266 0.016 1.0 La La6 1 0.016 0.031 0.266 1.0 La La7 1 0.484 0.750 0.016 1.0 La La8 1 0.484 0.234 0.469 1.0 La La9 1 0.016 0.484 0.750 1.0 La La10 1 0.266 0.016 0.031 1.0 La La11 1 0.234 0.266 0.750 1.0 Si Si12 1 0.250 0.250 0.250 1.0 Si Si13 1 0.500 0.000 0.250 1.0 Si Si14 1 0.000 0.250 0.500 1.0 Si Si15 1 0.250 0.500 0.000 1.0 I I16 1 0.250 0.759 0.741 1.0 I I17 1 0.517 0.509 0.759 1.0 I I18 1 0.983 0.742 0.991 1.0 I I19 1 0.741 0.250 0.759 1.0 I I20 1 0.991 0.983 0.741 1.0 I I21 1 0.250 0.992 0.509 1.0 I I22 1 0.759 0.517 0.509 1.0 I I23 1 0.509 0.250 0.991 1.0 I I24 1 0.758 0.741 0.250 1.0 I I25 1 0.742 0.991 0.983 1.0 I I26 1 0.991 0.508 0.250 1.0 I I27 1 0.509 0.758 0.517 1.0 [/CIF]

ZnCdRh2

Immm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.755 _cell_length_b 10.755 _cell_length_c 10.755 _cell_angle_alpha 123.661 _cell_angle_beta 118.470 _cell_angle_gamma 88.224 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCdRh2 _chemical_formula_sum 'Zn1 Cd1 Rh2' _cell_volume 862.639 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.000 0.000 0.000 1.0 Cd Cd1 1 0.000 0.500 0.500 1.0 Rh Rh2 1 0.000 0.239 0.239 1.0 Rh Rh3 1 0.000 0.761 0.761 1.0 [/CIF]

ScUS3

Cmcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.754 _cell_length_b 6.400 _cell_length_c 9.222 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 107.051 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScUS3 _chemical_formula_sum 'Sc2 U2 S6' _cell_volume 211.811 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.500 0.000 0.500 1.0 Sc Sc1 1 0.500 0.000 0.000 1.0 U U2 1 0.752 0.504 0.250 1.0 U U3 1 0.248 0.496 0.750 1.0 S S4 1 0.859 0.719 0.939 1.0 S S5 1 0.141 0.281 0.061 1.0 S S6 1 0.141 0.281 0.439 1.0 S S7 1 0.859 0.719 0.561 1.0 S S8 1 0.581 0.163 0.750 1.0 S S9 1 0.419 0.837 0.250 1.0 [/CIF]

LiFe

Cmcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.376 _cell_length_b 4.681 _cell_length_c 4.560 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 104.704 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFe _chemical_formula_sum 'Li2 Fe2' _cell_volume 49.058 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.000 1.0 Li Li1 1 0.000 0.000 0.500 1.0 Fe Fe2 1 0.257 0.513 0.250 1.0 Fe Fe3 1 0.743 0.487 0.750 1.0 [/CIF]

Li3CoO2F

Pnnm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.648 _cell_length_b 8.542 _cell_length_c 9.734 _cell_angle_alpha 90.001 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3CoO2F _chemical_formula_sum 'Li12 Co4 O8 F4' _cell_volume 303.339 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.500 0.103 0.344 1.0 Li Li1 1 0.000 0.397 0.844 1.0 Li Li2 1 1.000 0.603 0.156 1.0 Li Li3 1 0.500 0.897 0.656 1.0 Li Li4 1 0.000 0.162 0.173 1.0 Li Li5 1 0.500 0.338 0.673 1.0 Li Li6 1 0.500 0.662 0.327 1.0 Li Li7 1 0.000 0.838 0.827 1.0 Li Li8 1 0.000 0.144 0.576 1.0 Li Li9 1 0.500 0.356 0.076 1.0 Li Li10 1 0.500 0.644 0.924 1.0 Li Li11 1 1.000 0.856 0.424 1.0 Co Co12 1 1.000 0.382 0.410 1.0 Co Co13 1 0.500 0.882 0.090 1.0 Co Co14 1 0.500 0.118 0.910 1.0 Co Co15 1 0.000 0.618 0.590 1.0 O O16 1 0.500 0.101 0.117 1.0 O O17 1 0.000 0.399 0.617 1.0 O O18 1 1.000 0.601 0.383 1.0 O O19 1 0.500 0.899 0.883 1.0 O O20 1 1.000 0.172 0.376 1.0 O O21 1 0.500 0.328 0.876 1.0 O O22 1 0.500 0.672 0.124 1.0 O O23 1 0.000 0.828 0.624 1.0 F F24 1 0.500 0.117 0.631 1.0 F F25 1 1.000 0.383 0.131 1.0 F F26 1 0.000 0.617 0.869 1.0 F F27 1 0.500 0.883 0.369 1.0 [/CIF]

Ho2Sn3(PbS4)3

Pmc2_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.940 _cell_length_b 11.652 _cell_length_c 20.425 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2Sn3(PbS4)3 _chemical_formula_sum 'Ho4 Sn6 Pb6 S24' _cell_volume 937.634 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.000 0.869 0.893 1.0 Ho Ho1 1 0.000 0.369 0.107 1.0 Ho Ho2 1 0.000 0.548 0.588 1.0 Ho Ho3 1 0.000 0.048 0.412 1.0 Sn Sn4 1 0.500 0.677 0.089 1.0 Sn Sn5 1 0.500 0.693 0.750 1.0 Sn Sn6 1 0.500 0.200 0.572 1.0 Sn Sn7 1 0.500 0.193 0.250 1.0 Sn Sn8 1 0.500 0.700 0.428 1.0 Sn Sn9 1 0.500 0.177 0.911 1.0 Pb Pb10 1 0.000 0.290 0.740 1.0 Pb Pb11 1 0.000 0.992 0.084 1.0 Pb Pb12 1 0.000 0.492 0.916 1.0 Pb Pb13 1 0.000 0.790 0.260 1.0 Pb Pb14 1 0.000 0.922 0.621 1.0 Pb Pb15 1 0.000 0.422 0.379 1.0 S S16 1 0.500 0.889 0.363 1.0 S S17 1 0.500 0.094 0.675 1.0 S S18 1 0.500 0.389 0.637 1.0 S S19 1 0.500 0.211 0.374 1.0 S S20 1 0.000 0.593 0.159 1.0 S S21 1 0.500 0.705 0.875 1.0 S S22 1 0.000 0.261 0.982 1.0 S S23 1 0.500 0.858 0.158 1.0 S S24 1 0.000 0.761 0.018 1.0 S S25 1 0.000 0.753 0.496 1.0 S S26 1 0.500 0.205 0.125 1.0 S S27 1 0.500 0.711 0.626 1.0 S S28 1 0.500 0.981 0.968 1.0 S S29 1 0.500 0.010 0.509 1.0 S S30 1 0.000 0.844 0.757 1.0 S S31 1 0.500 0.510 0.491 1.0 S S32 1 0.500 0.594 0.325 1.0 S S33 1 0.000 0.093 0.841 1.0 S S34 1 0.000 0.548 0.739 1.0 S S35 1 0.500 0.358 0.842 1.0 S S36 1 0.000 0.344 0.243 1.0 S S37 1 0.000 0.253 0.504 1.0 S S38 1 0.500 0.481 0.032 1.0 S S39 1 0.000 0.048 0.261 1.0 [/CIF]

Ba(GaO2)2

P6_3

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.860 _cell_length_b 10.860 _cell_length_c 9.002 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(GaO2)2 _chemical_formula_sum 'Ba8 Ga16 O32' _cell_volume 919.511 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.496 0.516 0.225 1.0 Ba Ba1 1 0.020 0.504 0.225 1.0 Ba Ba2 1 0.484 0.980 0.225 1.0 Ba Ba3 1 0.504 0.484 0.725 1.0 Ba Ba4 1 0.980 0.496 0.725 1.0 Ba Ba5 1 0.516 0.020 0.725 1.0 Ba Ba6 1 0.000 0.000 0.237 1.0 Ba Ba7 1 0.000 0.000 0.737 1.0 Ga Ga8 1 0.847 0.173 0.027 1.0 Ga Ga9 1 0.327 0.153 0.027 1.0 Ga Ga10 1 0.827 0.673 0.027 1.0 Ga Ga11 1 0.153 0.827 0.527 1.0 Ga Ga12 1 0.673 0.847 0.527 1.0 Ga Ga13 1 0.173 0.327 0.527 1.0 Ga Ga14 1 0.844 0.174 0.416 1.0 Ga Ga15 1 0.330 0.156 0.416 1.0 Ga Ga16 1 0.826 0.670 0.416 1.0 Ga Ga17 1 0.156 0.826 0.916 1.0 Ga Ga18 1 0.670 0.844 0.916 1.0 Ga Ga19 1 0.174 0.330 0.916 1.0 Ga Ga20 1 0.667 0.333 0.942 1.0 Ga Ga21 1 0.333 0.667 0.442 1.0 Ga Ga22 1 0.667 0.333 0.522 1.0 Ga Ga23 1 0.333 0.667 0.022 1.0 O O24 1 0.677 0.677 0.925 1.0 O O25 1 1.000 0.323 0.925 1.0 O O26 1 0.323 0.000 0.925 1.0 O O27 1 0.323 0.323 0.425 1.0 O O28 1 0.000 0.677 0.425 1.0 O O29 1 0.677 1.000 0.425 1.0 O O30 1 0.332 0.501 0.973 1.0 O O31 1 0.169 0.668 0.973 1.0 O O32 1 0.499 0.831 0.973 1.0 O O33 1 0.668 0.499 0.473 1.0 O O34 1 0.831 0.332 0.473 1.0 O O35 1 0.501 0.169 0.473 1.0 O O36 1 0.167 0.171 0.003 1.0 O O37 1 0.005 0.833 0.003 1.0 O O38 1 0.829 0.995 0.003 1.0 O O39 1 0.833 0.829 0.503 1.0 O O40 1 0.995 0.167 0.503 1.0 O O41 1 0.171 0.005 0.503 1.0 O O42 1 0.912 0.221 0.221 1.0 O O43 1 0.309 0.088 0.221 1.0 O O44 1 0.779 0.691 0.221 1.0 O O45 1 0.088 0.779 0.721 1.0 O O46 1 0.691 0.912 0.721 1.0 O O47 1 0.221 0.309 0.721 1.0 O O48 1 0.667 0.333 0.732 1.0 O O49 1 0.333 0.667 0.232 1.0 O O50 1 0.675 0.172 0.995 1.0 O O51 1 0.496 0.325 0.995 1.0 O O52 1 0.828 0.504 0.995 1.0 O O53 1 0.325 0.828 0.495 1.0 O O54 1 0.504 0.675 0.495 1.0 O O55 1 0.172 0.496 0.495 1.0 [/CIF]

VO2

Pnnm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.038 _cell_length_b 4.479 _cell_length_c 4.530 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VO2 _chemical_formula_sum 'V2 O4' _cell_volume 61.621 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.500 0.000 0.000 1.0 V V1 1 0.000 0.500 0.500 1.0 O O2 1 0.500 0.290 0.308 1.0 O O3 1 0.500 0.710 0.692 1.0 O O4 1 0.000 0.210 0.808 1.0 O O5 1 0.000 0.790 0.192 1.0 [/CIF]

CuS

Cmcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.775 _cell_length_b 3.775 _cell_length_c 16.293 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.370 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuS _chemical_formula_sum 'Cu6 S6' _cell_volume 200.352 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.662 0.338 0.607 1.0 Cu Cu1 1 0.338 0.662 0.107 1.0 Cu Cu2 1 0.662 0.338 0.893 1.0 Cu Cu3 1 0.636 0.364 0.250 1.0 Cu Cu4 1 0.338 0.662 0.393 1.0 Cu Cu5 1 0.364 0.636 0.750 1.0 S S6 1 0.996 0.004 0.564 1.0 S S7 1 0.695 0.305 0.750 1.0 S S8 1 0.004 0.996 0.064 1.0 S S9 1 0.305 0.695 0.250 1.0 S S10 1 0.996 0.004 0.936 1.0 S S11 1 0.004 0.996 0.436 1.0 [/CIF]

As2O3

Pcc2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.270 _cell_length_b 7.496 _cell_length_c 13.152 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural As2O3 _chemical_formula_sum 'As8 O12' _cell_volume 519.548 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.009 0.612 0.116 1.0 As As1 1 0.009 0.388 0.884 1.0 As As2 1 0.509 0.388 0.116 1.0 As As3 1 0.509 0.612 0.884 1.0 As As4 1 0.941 0.887 0.384 1.0 As As5 1 0.941 0.113 0.616 1.0 As As6 1 0.441 0.113 0.384 1.0 As As7 1 0.441 0.887 0.616 1.0 O O8 1 0.392 0.500 0.000 1.0 O O9 1 0.892 0.500 0.000 1.0 O O10 1 0.557 0.000 0.500 1.0 O O11 1 0.057 0.000 0.500 1.0 O O12 1 0.240 0.943 0.322 1.0 O O13 1 0.240 0.057 0.678 1.0 O O14 1 0.740 0.057 0.322 1.0 O O15 1 0.740 0.943 0.678 1.0 O O16 1 0.204 0.436 0.176 1.0 O O17 1 0.204 0.564 0.824 1.0 O O18 1 0.704 0.564 0.176 1.0 O O19 1 0.704 0.436 0.824 1.0 [/CIF]

K2NbAgS4

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.386 _cell_length_b 11.932 _cell_length_c 7.389 _cell_angle_alpha 84.210 _cell_angle_beta 62.477 _cell_angle_gamma 33.312 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2NbAgS4 _chemical_formula_sum 'K4 Nb2 Ag2 S8' _cell_volume 465.902 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.803 0.811 0.447 1.0 K K1 1 0.204 0.186 0.548 1.0 K K2 1 0.438 0.453 0.808 1.0 K K3 1 0.557 0.552 0.189 1.0 Nb Nb4 1 0.628 0.623 0.629 1.0 Nb Nb5 1 0.370 0.381 0.373 1.0 Ag Ag6 1 0.122 0.131 0.129 1.0 Ag Ag7 1 0.868 0.884 0.879 1.0 S S8 1 0.123 0.741 0.426 1.0 S S9 1 0.209 0.422 0.746 1.0 S S10 1 0.430 0.204 0.122 1.0 S S11 1 0.746 0.123 0.206 1.0 S S12 1 0.891 0.245 0.562 1.0 S S13 1 0.259 0.876 0.787 1.0 S S14 1 0.568 0.798 0.879 1.0 S S15 1 0.794 0.568 0.249 1.0 [/CIF]

LiAl4Cd2O8

R-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.890 _cell_length_b 5.890 _cell_length_c 6.302 _cell_angle_alpha 62.140 _cell_angle_beta 62.140 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl4Cd2O8 _chemical_formula_sum 'Li1 Al4 Cd2 O8' _cell_volume 159.431 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.500 1.0 Al Al1 1 0.500 0.500 0.000 1.0 Al Al2 1 0.500 0.000 0.500 1.0 Al Al3 1 0.000 0.500 0.500 1.0 Al Al4 1 0.500 0.500 0.500 1.0 Cd Cd5 1 0.150 0.150 0.051 1.0 Cd Cd6 1 0.850 0.850 0.949 1.0 O O7 1 0.281 0.281 0.656 1.0 O O8 1 0.261 0.701 0.277 1.0 O O9 1 0.701 0.261 0.277 1.0 O O10 1 0.261 0.261 0.277 1.0 O O11 1 0.719 0.719 0.344 1.0 O O12 1 0.739 0.299 0.723 1.0 O O13 1 0.299 0.739 0.723 1.0 O O14 1 0.739 0.739 0.723 1.0 [/CIF]

Y21B7(C7I9)2

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.885 _cell_length_b 15.654 _cell_length_c 18.541 _cell_angle_alpha 82.534 _cell_angle_beta 85.122 _cell_angle_gamma 83.096 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y21B7(C7I9)2 _chemical_formula_sum 'Y42 B14 C28 I36' _cell_volume 3102.084 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.081 0.631 0.207 1.0 Y Y1 1 0.167 0.316 0.556 1.0 Y Y2 1 0.909 0.231 0.652 1.0 Y Y3 1 0.110 0.425 0.355 1.0 Y Y4 1 0.161 0.206 0.763 1.0 Y Y5 1 0.864 0.941 0.373 1.0 Y Y6 1 0.121 0.983 0.937 1.0 Y Y7 1 0.879 0.017 0.063 1.0 Y Y8 1 0.855 0.829 0.577 1.0 Y Y9 1 0.116 0.874 0.148 1.0 Y Y10 1 0.143 0.604 0.846 1.0 Y Y11 1 0.884 0.126 0.852 1.0 Y Y12 1 0.833 0.684 0.444 1.0 Y Y13 1 0.879 0.286 0.357 1.0 Y Y14 1 0.121 0.714 0.643 1.0 Y Y15 1 0.845 0.644 0.089 1.0 Y Y16 1 0.890 0.575 0.645 1.0 Y Y17 1 0.112 0.913 0.488 1.0 Y Y18 1 0.136 0.059 0.627 1.0 Y Y19 1 0.155 0.356 0.911 1.0 Y Y20 1 0.888 0.148 0.210 1.0 Y Y21 1 0.110 0.495 0.062 1.0 Y Y22 1 0.830 0.540 0.302 1.0 Y Y23 1 0.091 0.769 0.348 1.0 Y Y24 1 0.115 0.571 0.496 1.0 Y Y25 1 0.890 0.505 0.938 1.0 Y Y26 1 0.122 0.274 0.220 1.0 Y Y27 1 0.140 0.120 0.084 1.0 Y Y28 1 0.865 0.979 0.711 1.0 Y Y29 1 0.135 0.021 0.289 1.0 Y Y30 1 0.895 0.260 0.003 1.0 Y Y31 1 0.112 0.852 0.790 1.0 Y Y32 1 0.840 0.794 0.237 1.0 Y Y33 1 0.878 0.726 0.780 1.0 Y Y34 1 0.888 0.087 0.512 1.0 Y Y35 1 0.170 0.460 0.698 1.0 Y Y36 1 0.860 0.880 0.916 1.0 Y Y37 1 0.885 0.429 0.504 1.0 Y Y38 1 0.105 0.740 0.997 1.0 Y Y39 1 0.145 0.171 0.423 1.0 Y Y40 1 0.919 0.369 0.793 1.0 Y Y41 1 0.857 0.396 0.154 1.0 B B42 1 0.990 0.605 0.362 1.0 B B43 1 0.020 0.890 0.635 1.0 B B44 1 0.999 0.534 0.778 1.0 B B45 1 0.010 0.395 0.638 1.0 B B46 1 0.033 0.033 0.775 1.0 B B47 1 0.050 0.175 0.923 1.0 B B48 1 0.996 0.255 0.503 1.0 B B49 1 0.950 0.825 0.077 1.0 B B50 1 0.967 0.967 0.225 1.0 B B51 1 0.980 0.110 0.365 1.0 B B52 1 0.964 0.676 0.924 1.0 B B53 1 0.004 0.745 0.497 1.0 B B54 1 0.001 0.466 0.222 1.0 B B55 1 0.036 0.324 0.076 1.0 C C56 1 0.999 0.610 0.985 1.0 C C57 1 0.044 0.468 0.837 1.0 C C58 1 0.967 0.532 0.416 1.0 C C59 1 0.029 0.251 0.870 1.0 C C60 1 0.986 0.972 0.589 1.0 C C61 1 0.011 0.115 0.728 1.0 C C62 1 0.001 0.390 0.015 1.0 C C63 1 0.025 0.173 0.304 1.0 C C64 1 0.983 0.974 0.837 1.0 C C65 1 0.017 0.026 0.163 1.0 C C66 1 0.024 0.321 0.442 1.0 C C67 1 0.014 0.028 0.411 1.0 C C68 1 0.033 0.468 0.584 1.0 C C69 1 0.957 0.824 0.451 1.0 C C70 1 0.941 0.678 0.310 1.0 C C71 1 0.028 0.613 0.730 1.0 C C72 1 0.989 0.885 0.272 1.0 C C73 1 0.003 0.246 0.124 1.0 C C74 1 0.997 0.754 0.876 1.0 C C75 1 0.043 0.176 0.549 1.0 C C76 1 0.975 0.827 0.696 1.0 C C77 1 0.971 0.749 0.130 1.0 C C78 1 0.956 0.532 0.163 1.0 C C79 1 0.007 0.110 0.981 1.0 C C80 1 0.059 0.322 0.690 1.0 C C81 1 0.972 0.387 0.270 1.0 C C82 1 0.993 0.890 0.019 1.0 C C83 1 0.976 0.679 0.558 1.0 I I84 1 0.333 0.032 0.823 1.0 I I85 1 0.703 0.267 0.512 1.0 I I86 1 0.360 0.168 0.624 1.0 I I87 1 0.635 0.672 0.217 1.0 I I88 1 0.640 0.832 0.376 1.0 I I89 1 0.283 0.587 0.333 1.0 I I90 1 0.338 0.490 0.946 1.0 I I91 1 0.340 0.126 0.207 1.0 I I92 1 0.351 0.599 0.718 1.0 I I93 1 0.356 0.450 0.558 1.0 I I94 1 0.644 0.550 0.442 1.0 I I95 1 0.673 0.241 0.118 1.0 I I96 1 0.696 0.579 0.818 1.0 I I97 1 0.667 0.968 0.177 1.0 I I98 1 0.649 0.401 0.282 1.0 I I99 1 0.304 0.421 0.182 1.0 I I100 1 0.693 0.314 0.894 1.0 I I101 1 0.717 0.413 0.667 1.0 I I102 1 0.319 0.855 0.264 1.0 I I103 1 0.660 0.874 0.793 1.0 I I104 1 0.662 0.510 0.054 1.0 I I105 1 0.651 0.706 0.599 1.0 I I106 1 0.671 0.045 0.953 1.0 I I107 1 0.688 0.127 0.347 1.0 I I108 1 0.297 0.733 0.488 1.0 I I109 1 0.329 0.955 0.047 1.0 I I110 1 0.344 0.013 0.433 1.0 I I111 1 0.327 0.759 0.882 1.0 I I112 1 0.656 0.987 0.567 1.0 I I113 1 0.312 0.873 0.653 1.0 I I114 1 0.681 0.145 0.736 1.0 I I115 1 0.655 0.776 0.003 1.0 I I116 1 0.365 0.328 0.783 1.0 I I117 1 0.345 0.224 0.997 1.0 I I118 1 0.307 0.686 0.106 1.0 I I119 1 0.349 0.294 0.401 1.0 [/CIF]

Dy2MgMo2(ClO4)2

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.489 _cell_length_b 6.480 _cell_length_c 6.955 _cell_angle_alpha 73.207 _cell_angle_beta 73.227 _cell_angle_gamma 66.480 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2MgMo2(ClO4)2 _chemical_formula_sum 'Dy2 Mg1 Mo2 Cl2 O8' _cell_volume 251.688 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.756 0.767 0.108 1.0 Dy Dy1 1 0.234 0.245 0.892 1.0 Mg Mg2 1 0.689 0.311 0.500 1.0 Mo Mo3 1 0.362 0.356 0.268 1.0 Mo Mo4 1 0.645 0.638 0.733 1.0 Cl Cl5 1 0.952 0.048 0.249 1.0 Cl Cl6 1 0.952 0.050 0.751 1.0 O O7 1 0.459 0.095 0.154 1.0 O O8 1 0.121 0.515 0.131 1.0 O O9 1 0.382 0.243 0.543 1.0 O O10 1 0.906 0.541 0.846 1.0 O O11 1 0.758 0.618 0.457 1.0 O O12 1 0.486 0.880 0.869 1.0 O O13 1 0.552 0.526 0.226 1.0 O O14 1 0.475 0.450 0.774 1.0 [/CIF]

SmH4I3O11

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.252 _cell_length_b 7.573 _cell_length_c 10.782 _cell_angle_alpha 94.819 _cell_angle_beta 105.026 _cell_angle_gamma 109.133 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmH4I3O11 _chemical_formula_sum 'Sm2 H8 I6 O22' _cell_volume 530.996 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.609 0.416 0.287 1.0 Sm Sm1 1 0.391 0.584 0.713 1.0 H H2 1 0.752 0.106 0.359 1.0 H H3 1 0.248 0.894 0.641 1.0 H H4 1 0.783 0.089 0.217 1.0 H H5 1 0.217 0.911 0.783 1.0 H H6 1 0.371 0.741 0.105 1.0 H H7 1 0.629 0.259 0.895 1.0 H H8 1 0.304 0.918 0.109 1.0 H H9 1 0.696 0.082 0.891 1.0 I I10 1 0.216 0.635 0.333 1.0 I I11 1 0.784 0.365 0.667 1.0 I I12 1 0.803 0.852 0.568 1.0 I I13 1 0.197 0.148 0.432 1.0 I I14 1 0.225 0.266 0.952 1.0 I I15 1 0.775 0.734 0.048 1.0 O O16 1 0.939 0.556 0.248 1.0 O O17 1 0.061 0.444 0.752 1.0 O O18 1 0.269 0.442 0.250 1.0 O O19 1 0.731 0.558 0.750 1.0 O O20 1 0.209 0.536 0.482 1.0 O O21 1 0.791 0.464 0.518 1.0 O O22 1 0.643 0.723 0.402 1.0 O O23 1 0.357 0.277 0.598 1.0 O O24 1 0.864 0.094 0.529 1.0 O O25 1 0.136 0.906 0.471 1.0 O O26 1 0.597 0.849 0.636 1.0 O O27 1 0.403 0.151 0.364 1.0 O O28 1 0.419 0.372 0.871 1.0 O O29 1 0.581 0.628 0.129 1.0 O O30 1 0.393 0.200 0.083 1.0 O O31 1 0.607 0.800 0.917 1.0 O O32 1 0.082 0.034 0.848 1.0 O O33 1 0.918 0.966 0.152 1.0 O O34 1 0.729 0.153 0.276 1.0 O O35 1 0.271 0.847 0.724 1.0 O O36 1 0.255 0.780 0.109 1.0 O O37 1 0.745 0.220 0.891 1.0 [/CIF]

MnFeCoGe

F-43m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.044 _cell_length_b 4.044 _cell_length_c 4.044 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnFeCoGe _chemical_formula_sum 'Mn1 Fe1 Co1 Ge1' _cell_volume 46.772 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.500 0.500 0.500 1.0 Fe Fe1 1 0.250 0.250 0.250 1.0 Co Co2 1 0.750 0.750 0.750 1.0 Ge Ge3 1 0.000 0.000 0.000 1.0 [/CIF]

Sr3Ca5Mn8O22

P2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.721 _cell_length_b 7.715 _cell_length_c 7.725 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 89.952 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Ca5Mn8O22 _chemical_formula_sum 'Sr3 Ca5 Mn8 O22' _cell_volume 460.167 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.250 0.250 0.250 1.0 Sr Sr1 1 0.250 0.250 0.750 1.0 Sr Sr2 1 0.750 0.250 0.250 1.0 Ca Ca3 1 0.250 0.750 0.250 1.0 Ca Ca4 1 0.250 0.750 0.750 1.0 Ca Ca5 1 0.750 0.250 0.750 1.0 Ca Ca6 1 0.750 0.750 0.250 1.0 Ca Ca7 1 0.750 0.750 0.750 1.0 Mn Mn8 1 0.999 0.998 0.991 1.0 Mn Mn9 1 0.999 0.998 0.509 1.0 Mn Mn10 1 0.999 0.503 0.006 1.0 Mn Mn11 1 0.999 0.503 0.494 1.0 Mn Mn12 1 0.501 0.997 0.006 1.0 Mn Mn13 1 0.501 0.997 0.494 1.0 Mn Mn14 1 0.501 0.502 0.991 1.0 Mn Mn15 1 0.501 0.502 0.509 1.0 O O16 1 0.996 0.993 0.750 1.0 O O17 1 0.999 0.503 0.250 1.0 O O18 1 0.996 0.507 0.750 1.0 O O19 1 0.501 0.997 0.250 1.0 O O20 1 0.504 0.993 0.750 1.0 O O21 1 0.504 0.507 0.750 1.0 O O22 1 0.245 0.993 0.019 1.0 O O23 1 0.245 0.993 0.481 1.0 O O24 1 0.255 0.507 0.019 1.0 O O25 1 0.255 0.507 0.481 1.0 O O26 1 0.755 0.994 0.018 1.0 O O27 1 0.755 0.994 0.482 1.0 O O28 1 0.745 0.506 0.018 1.0 O O29 1 0.745 0.506 0.482 1.0 O O30 1 0.998 0.246 0.013 1.0 O O31 1 0.998 0.246 0.487 1.0 O O32 1 0.999 0.755 0.024 1.0 O O33 1 0.999 0.755 0.476 1.0 O O34 1 0.502 0.254 0.013 1.0 O O35 1 0.502 0.254 0.487 1.0 O O36 1 0.501 0.745 0.024 1.0 O O37 1 0.501 0.745 0.476 1.0 [/CIF]

Rb2H4Pd

P4_2/mnm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.866 _cell_length_b 5.866 _cell_length_c 8.571 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2H4Pd _chemical_formula_sum 'Rb4 H8 Pd2' _cell_volume 294.945 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.000 0.500 0.250 1.0 Rb Rb1 1 0.500 0.000 0.750 1.0 Rb Rb2 1 0.000 0.500 0.750 1.0 Rb Rb3 1 0.500 0.000 0.250 1.0 H H4 1 0.500 0.500 0.308 1.0 H H5 1 0.000 0.000 0.808 1.0 H H6 1 0.500 0.500 0.692 1.0 H H7 1 0.000 0.000 0.192 1.0 H H8 1 0.301 0.699 0.500 1.0 H H9 1 0.699 0.301 0.500 1.0 H H10 1 0.199 0.199 0.000 1.0 H H11 1 0.801 0.801 0.000 1.0 Pd Pd12 1 0.500 0.500 0.500 1.0 Pd Pd13 1 0.000 0.000 0.000 1.0 [/CIF]

LaY3Sc4O12

Pm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.030 _cell_length_b 5.530 _cell_length_c 5.790 _cell_angle_alpha 89.983 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaY3Sc4O12 _chemical_formula_sum 'La1 Y3 Sc4 O12' _cell_volume 257.107 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.500 0.514 0.447 1.0 Y Y1 1 0.500 0.979 0.940 1.0 Y Y2 1 0.000 0.481 0.563 1.0 Y Y3 1 0.000 0.016 0.059 1.0 Sc Sc4 1 0.247 0.501 0.001 1.0 Sc Sc5 1 0.754 0.999 0.501 1.0 Sc Sc6 1 0.753 0.501 0.001 1.0 Sc Sc7 1 0.246 0.999 0.501 1.0 O O8 1 0.500 0.373 0.039 1.0 O O9 1 0.500 0.103 0.554 1.0 O O10 1 0.000 0.629 0.944 1.0 O O11 1 0.000 0.869 0.441 1.0 O O12 1 0.180 0.197 0.803 1.0 O O13 1 0.818 0.309 0.308 1.0 O O14 1 0.688 0.813 0.191 1.0 O O15 1 0.308 0.699 0.703 1.0 O O16 1 0.312 0.813 0.191 1.0 O O17 1 0.692 0.699 0.703 1.0 O O18 1 0.820 0.197 0.803 1.0 O O19 1 0.182 0.309 0.308 1.0 [/CIF]

B

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.513 _cell_length_b 4.498 _cell_length_c 5.584 _cell_angle_alpha 109.512 _cell_angle_beta 132.276 _cell_angle_gamma 60.231 _symmetry_Int_Tables_number 1 _chemical_formula_structural B _chemical_formula_sum B12 _cell_volume 121.218 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.205 0.740 0.000 1.0 B B1 1 0.998 0.468 0.754 1.0 B B2 1 0.245 0.468 0.246 1.0 B B3 1 0.795 0.260 0.000 1.0 B B4 1 0.002 0.532 0.246 1.0 B B5 1 0.755 0.532 0.754 1.0 B B6 1 0.088 0.180 0.000 1.0 B B7 1 0.482 0.568 0.363 1.0 B B8 1 0.118 0.568 0.637 1.0 B B9 1 0.912 0.820 0.000 1.0 B B10 1 0.518 0.432 0.637 1.0 B B11 1 0.882 0.432 0.363 1.0 [/CIF]

Cs2EuCuCl6

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.500 _cell_length_b 7.500 _cell_length_c 7.500 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2EuCuCl6 _chemical_formula_sum 'Cs2 Eu1 Cu1 Cl6' _cell_volume 298.361 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.250 0.250 0.250 1.0 Cs Cs1 1 0.750 0.750 0.750 1.0 Eu Eu2 1 0.000 0.000 0.000 1.0 Cu Cu3 1 0.500 0.500 0.500 1.0 Cl Cl4 1 0.262 0.738 0.262 1.0 Cl Cl5 1 0.738 0.738 0.262 1.0 Cl Cl6 1 0.738 0.262 0.738 1.0 Cl Cl7 1 0.738 0.262 0.262 1.0 Cl Cl8 1 0.262 0.738 0.738 1.0 Cl Cl9 1 0.262 0.262 0.738 1.0 [/CIF]

Rb3LaBr6

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.780 _cell_length_b 8.780 _cell_length_c 8.780 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3LaBr6 _chemical_formula_sum 'Rb3 La1 Br6' _cell_volume 478.587 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.500 0.500 0.500 1.0 Rb Rb1 1 0.250 0.250 0.250 1.0 Rb Rb2 1 0.750 0.750 0.750 1.0 La La3 1 0.000 0.000 0.000 1.0 Br Br4 1 0.764 0.236 0.236 1.0 Br Br5 1 0.236 0.764 0.764 1.0 Br Br6 1 0.236 0.764 0.236 1.0 Br Br7 1 0.764 0.236 0.764 1.0 Br Br8 1 0.236 0.236 0.764 1.0 Br Br9 1 0.764 0.764 0.236 1.0 [/CIF]

Li17(Co4O9)2

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.611 _cell_length_b 7.759 _cell_length_c 9.583 _cell_angle_alpha 92.297 _cell_angle_beta 103.217 _cell_angle_gamma 118.854 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li17(Co4O9)2 _chemical_formula_sum 'Li17 Co8 O18' _cell_volume 474.966 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.811 0.855 0.132 1.0 Li Li1 1 0.472 0.379 0.106 1.0 Li Li2 1 0.636 0.079 0.125 1.0 Li Li3 1 0.404 0.650 0.149 1.0 Li Li4 1 0.952 0.143 0.336 1.0 Li Li5 1 0.836 0.376 0.402 1.0 Li Li6 1 0.496 0.926 0.377 1.0 Li Li7 1 0.237 0.537 0.360 1.0 Li Li8 1 0.758 0.449 0.629 1.0 Li Li9 1 0.498 0.072 0.621 1.0 Li Li10 1 0.158 0.627 0.598 1.0 Li Li11 1 0.052 0.868 0.658 1.0 Li Li12 1 0.876 0.708 0.858 1.0 Li Li13 1 0.587 0.334 0.849 1.0 Li Li14 1 0.354 0.912 0.880 1.0 Li Li15 1 0.517 0.618 0.894 1.0 Li Li16 1 0.192 0.153 0.872 1.0 Co Co17 1 0.937 0.521 0.118 1.0 Co Co18 1 0.232 0.958 0.146 1.0 Co Co19 1 0.717 0.704 0.391 1.0 Co Co20 1 0.371 0.234 0.365 1.0 Co Co21 1 0.628 0.768 0.633 1.0 Co Co22 1 0.291 0.307 0.611 1.0 Co Co23 1 0.762 0.042 0.858 1.0 Co Co24 1 0.069 0.469 0.879 1.0 O O25 1 0.752 0.588 0.023 1.0 O O26 1 0.383 0.105 0.031 1.0 O O27 1 0.889 0.327 0.220 1.0 O O28 1 0.687 0.887 0.290 1.0 O O29 1 0.226 0.729 0.205 1.0 O O30 1 0.442 0.477 0.290 1.0 O O31 1 0.103 0.047 0.252 1.0 O O32 1 0.899 0.643 0.494 1.0 O O33 1 0.581 0.204 0.460 1.0 O O34 1 0.419 0.796 0.540 1.0 O O35 1 0.106 0.362 0.508 1.0 O O36 1 0.896 0.939 0.764 1.0 O O37 1 0.577 0.531 0.713 1.0 O O38 1 0.776 0.268 0.792 1.0 O O39 1 0.314 0.118 0.710 1.0 O O40 1 0.085 0.675 0.787 1.0 O O41 1 0.610 0.892 0.969 1.0 O O42 1 0.280 0.434 0.961 1.0 [/CIF]

V4As3

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.436 _cell_length_b 7.058 _cell_length_c 9.505 _cell_angle_alpha 101.004 _cell_angle_beta 90.000 _cell_angle_gamma 104.089 _symmetry_Int_Tables_number 1 _chemical_formula_structural V4As3 _chemical_formula_sum 'V8 As6' _cell_volume 219.202 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.567 0.134 0.722 1.0 V V1 1 0.433 0.866 0.278 1.0 V V2 1 0.777 0.555 0.825 1.0 V V3 1 0.223 0.445 0.175 1.0 V V4 1 0.349 0.697 0.562 1.0 V V5 1 0.651 0.303 0.438 1.0 V V6 1 0.000 0.000 0.000 1.0 V V7 1 0.000 0.000 0.500 1.0 As As8 1 0.184 0.368 0.645 1.0 As As9 1 0.816 0.632 0.355 1.0 As As10 1 0.642 0.284 0.988 1.0 As As11 1 0.358 0.716 0.012 1.0 As As12 1 0.935 0.871 0.735 1.0 As As13 1 0.065 0.129 0.265 1.0 [/CIF]

K2C7N4O

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.196 _cell_length_b 8.086 _cell_length_c 14.924 _cell_angle_alpha 99.445 _cell_angle_beta 96.816 _cell_angle_gamma 91.461 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2C7N4O _chemical_formula_sum 'K4 C14 N8 O2' _cell_volume 495.415 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.307 0.122 0.626 1.0 K K1 1 0.693 0.878 0.374 1.0 K K2 1 0.186 0.897 0.122 1.0 K K3 1 0.814 0.103 0.878 1.0 C C4 1 0.685 0.527 0.181 1.0 C C5 1 0.315 0.473 0.819 1.0 C C6 1 0.658 0.352 0.174 1.0 C C7 1 0.342 0.648 0.826 1.0 C C8 1 0.119 0.221 0.382 1.0 C C9 1 0.881 0.779 0.618 1.0 C C10 1 0.003 0.671 0.677 1.0 C C11 1 0.997 0.329 0.323 1.0 C C12 1 0.792 0.252 0.241 1.0 C C13 1 0.208 0.748 0.759 1.0 C C14 1 0.099 0.498 0.346 1.0 C C15 1 0.901 0.502 0.654 1.0 C C16 1 0.480 0.265 0.094 1.0 C C17 1 0.520 0.735 0.906 1.0 N N18 1 0.305 0.327 0.818 1.0 N N19 1 0.695 0.673 0.182 1.0 N N20 1 0.219 0.126 0.429 1.0 N N21 1 0.781 0.874 0.571 1.0 N N22 1 0.330 0.190 0.027 1.0 N N23 1 0.670 0.810 0.973 1.0 N N24 1 0.191 0.639 0.368 1.0 N N25 1 0.809 0.361 0.632 1.0 O O26 1 0.732 0.094 0.226 1.0 O O27 1 0.268 0.906 0.774 1.0 [/CIF]

Pr3Sb5Pd6

Pmmn

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.464 _cell_length_b 10.254 _cell_length_c 13.505 _cell_angle_alpha 90.001 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr3Sb5Pd6 _chemical_formula_sum 'Pr6 Sb10 Pd12' _cell_volume 618.243 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 1.000 0.242 0.000 1.0 Pr Pr1 1 0.500 0.758 0.500 1.0 Pr Pr2 1 1.000 0.248 0.327 1.0 Pr Pr3 1 0.500 0.752 0.173 1.0 Pr Pr4 1 1.000 0.248 0.673 1.0 Pr Pr5 1 0.500 0.752 0.827 1.0 Sb Sb6 1 1.000 0.519 0.128 1.0 Sb Sb7 1 0.500 0.481 0.372 1.0 Sb Sb8 1 1.000 0.519 0.872 1.0 Sb Sb9 1 0.500 0.481 0.628 1.0 Sb Sb10 1 0.000 0.863 0.336 1.0 Sb Sb11 1 0.500 0.137 0.165 1.0 Sb Sb12 1 0.000 0.863 0.664 1.0 Sb Sb13 1 0.500 0.137 0.836 1.0 Sb Sb14 1 1.000 0.839 0.000 1.0 Sb Sb15 1 0.500 0.161 0.500 1.0 Pd Pd16 1 1.000 0.993 0.162 1.0 Pd Pd17 1 0.500 0.007 0.338 1.0 Pd Pd18 1 1.000 0.993 0.838 1.0 Pd Pd19 1 0.500 0.007 0.662 1.0 Pd Pd20 1 0.500 0.987 0.000 1.0 Pd Pd21 1 0.000 0.013 0.500 1.0 Pd Pd22 1 0.000 0.608 0.319 1.0 Pd Pd23 1 0.500 0.392 0.181 1.0 Pd Pd24 1 0.000 0.608 0.681 1.0 Pd Pd25 1 0.500 0.392 0.819 1.0 Pd Pd26 1 0.500 0.520 0.000 1.0 Pd Pd27 1 1.000 0.480 0.500 1.0 [/CIF]

Bi2S2O

P4/nmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.954 _cell_length_b 3.954 _cell_length_c 14.051 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2S2O _chemical_formula_sum 'Bi4 S4 O2' _cell_volume 219.680 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.000 0.500 0.866 1.0 Bi Bi1 1 0.500 0.000 0.134 1.0 Bi Bi2 1 0.500 0.000 0.589 1.0 Bi Bi3 1 0.000 0.500 0.411 1.0 S S4 1 0.500 0.000 0.894 1.0 S S5 1 0.000 0.500 0.106 1.0 S S6 1 0.000 0.500 0.687 1.0 S S7 1 0.500 0.000 0.313 1.0 O O8 1 0.000 0.000 0.500 1.0 O O9 1 0.500 0.500 0.500 1.0 [/CIF]

La3Ga4Cl

I4/mcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.130 _cell_length_b 8.130 _cell_length_c 8.130 _cell_angle_alpha 90.870 _cell_angle_beta 119.499 _cell_angle_gamma 119.499 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Ga4Cl _chemical_formula_sum 'La6 Ga8 Cl2' _cell_volume 382.859 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.821 0.161 0.661 1.0 La La1 1 0.500 0.661 0.839 1.0 La La2 1 0.500 0.339 0.161 1.0 La La3 1 0.000 0.250 0.250 1.0 La La4 1 0.179 0.839 0.339 1.0 La La5 1 0.000 0.750 0.750 1.0 Ga Ga6 1 0.785 0.443 0.943 1.0 Ga Ga7 1 0.500 0.342 0.557 1.0 Ga Ga8 1 0.785 0.842 0.342 1.0 Ga Ga9 1 0.500 0.943 0.158 1.0 Ga Ga10 1 0.500 0.057 0.842 1.0 Ga Ga11 1 0.215 0.557 0.057 1.0 Ga Ga12 1 0.500 0.658 0.443 1.0 Ga Ga13 1 0.215 0.158 0.658 1.0 Cl Cl14 1 0.000 0.000 0.000 1.0 Cl Cl15 1 0.000 0.500 0.500 1.0 [/CIF]

GdCuSn

P6_3mc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.531 _cell_length_b 4.531 _cell_length_c 7.416 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdCuSn _chemical_formula_sum 'Gd2 Cu2 Sn2' _cell_volume 131.844 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.000 0.000 0.498 1.0 Gd Gd1 1 0.000 0.000 0.998 1.0 Cu Cu2 1 0.667 0.333 0.316 1.0 Cu Cu3 1 0.333 0.667 0.816 1.0 Sn Sn4 1 0.333 0.667 0.229 1.0 Sn Sn5 1 0.667 0.333 0.729 1.0 [/CIF]

NpOsO3

Pm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.983 _cell_length_b 3.983 _cell_length_c 3.983 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NpOsO3 _chemical_formula_sum 'Np1 Os1 O3' _cell_volume 63.208 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 0.500 0.500 0.500 1.0 Os Os1 1 0.000 0.000 0.000 1.0 O O2 1 0.000 0.000 0.500 1.0 O O3 1 0.000 0.500 0.000 1.0 O O4 1 0.500 0.000 0.000 1.0 [/CIF]

Ca2Cd(BrO2)6

C2/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.721 _cell_length_b 8.721 _cell_length_c 16.555 _cell_angle_alpha 68.539 _cell_angle_beta 68.539 _cell_angle_gamma 65.354 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Cd(BrO2)6 _chemical_formula_sum 'Ca4 Cd2 Br12 O24' _cell_volume 1030.636 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.655 0.615 0.482 1.0 Ca Ca1 1 0.385 0.345 0.018 1.0 Ca Ca2 1 0.345 0.385 0.518 1.0 Ca Ca3 1 0.615 0.655 0.982 1.0 Cd Cd4 1 0.000 0.000 0.500 1.0 Cd Cd5 1 0.000 0.000 0.000 1.0 Br Br6 1 0.267 0.761 0.627 1.0 Br Br7 1 0.239 0.733 0.873 1.0 Br Br8 1 0.733 0.239 0.373 1.0 Br Br9 1 0.761 0.267 0.127 1.0 Br Br10 1 0.091 0.381 0.365 1.0 Br Br11 1 0.619 0.909 0.135 1.0 Br Br12 1 0.909 0.619 0.635 1.0 Br Br13 1 0.381 0.091 0.865 1.0 Br Br14 1 0.735 0.210 0.620 1.0 Br Br15 1 0.790 0.265 0.880 1.0 Br Br16 1 0.265 0.790 0.380 1.0 Br Br17 1 0.210 0.735 0.120 1.0 O O18 1 0.895 0.550 0.369 1.0 O O19 1 0.450 0.105 0.131 1.0 O O20 1 0.105 0.450 0.631 1.0 O O21 1 0.550 0.895 0.869 1.0 O O22 1 0.564 0.929 0.392 1.0 O O23 1 0.071 0.436 0.108 1.0 O O24 1 0.436 0.071 0.608 1.0 O O25 1 0.929 0.564 0.892 1.0 O O26 1 0.517 0.914 0.634 1.0 O O27 1 0.086 0.483 0.866 1.0 O O28 1 0.483 0.086 0.366 1.0 O O29 1 0.914 0.517 0.134 1.0 O O30 1 0.560 0.384 0.572 1.0 O O31 1 0.616 0.440 0.928 1.0 O O32 1 0.440 0.616 0.428 1.0 O O33 1 0.384 0.560 0.072 1.0 O O34 1 0.859 0.012 0.415 1.0 O O35 1 0.988 0.141 0.085 1.0 O O36 1 0.141 0.988 0.585 1.0 O O37 1 0.012 0.859 0.915 1.0 O O38 1 0.790 0.605 0.577 1.0 O O39 1 0.395 0.210 0.923 1.0 O O40 1 0.210 0.395 0.423 1.0 O O41 1 0.605 0.790 0.077 1.0 [/CIF]

Cs2ScAgCl6

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.496 _cell_length_b 7.496 _cell_length_c 7.496 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2ScAgCl6 _chemical_formula_sum 'Cs2 Sc1 Ag1 Cl6' _cell_volume 297.883 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.750 0.750 0.750 1.0 Cs Cs1 1 0.250 0.250 0.250 1.0 Sc Sc2 1 0.000 0.000 0.000 1.0 Ag Ag3 1 0.500 0.500 0.500 1.0 Cl Cl4 1 0.763 0.237 0.237 1.0 Cl Cl5 1 0.237 0.237 0.763 1.0 Cl Cl6 1 0.237 0.763 0.763 1.0 Cl Cl7 1 0.237 0.763 0.237 1.0 Cl Cl8 1 0.763 0.237 0.763 1.0 Cl Cl9 1 0.763 0.763 0.237 1.0 [/CIF]

Cs2KAsCl6

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.725 _cell_length_b 7.725 _cell_length_c 7.725 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2KAsCl6 _chemical_formula_sum 'Cs2 K1 As1 Cl6' _cell_volume 325.981 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.750 0.750 0.750 1.0 Cs Cs1 1 0.250 0.250 0.250 1.0 K K2 1 0.500 0.500 0.500 1.0 As As3 1 0.000 0.000 0.000 1.0 Cl Cl4 1 0.772 0.228 0.228 1.0 Cl Cl5 1 0.228 0.228 0.772 1.0 Cl Cl6 1 0.228 0.772 0.772 1.0 Cl Cl7 1 0.228 0.772 0.228 1.0 Cl Cl8 1 0.772 0.228 0.772 1.0 Cl Cl9 1 0.772 0.772 0.228 1.0 [/CIF]

Co6Te3(ClO6)2

P4_2/mbc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.372 _cell_length_b 8.372 _cell_length_c 18.484 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co6Te3(ClO6)2 _chemical_formula_sum 'Co24 Te12 Cl8 O48' _cell_volume 1295.541 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.302 0.682 0.832 1.0 Co Co1 1 0.818 0.198 0.332 1.0 Co Co2 1 0.000 0.500 0.917 1.0 Co Co3 1 0.318 0.302 0.668 1.0 Co Co4 1 0.500 0.000 0.583 1.0 Co Co5 1 0.682 0.698 0.668 1.0 Co Co6 1 0.698 0.318 0.832 1.0 Co Co7 1 0.000 0.500 0.583 1.0 Co Co8 1 0.198 0.182 0.832 1.0 Co Co9 1 0.182 0.802 0.668 1.0 Co Co10 1 0.802 0.818 0.168 1.0 Co Co11 1 0.802 0.818 0.832 1.0 Co Co12 1 0.198 0.182 0.168 1.0 Co Co13 1 0.000 0.500 0.083 1.0 Co Co14 1 0.818 0.198 0.668 1.0 Co Co15 1 0.500 0.000 0.417 1.0 Co Co16 1 0.500 0.000 0.917 1.0 Co Co17 1 0.500 0.000 0.083 1.0 Co Co18 1 0.318 0.302 0.332 1.0 Co Co19 1 0.698 0.318 0.168 1.0 Co Co20 1 0.000 0.500 0.417 1.0 Co Co21 1 0.682 0.698 0.332 1.0 Co Co22 1 0.302 0.682 0.168 1.0 Co Co23 1 0.182 0.802 0.332 1.0 Te Te24 1 0.312 0.680 0.500 1.0 Te Te25 1 0.812 0.820 0.500 1.0 Te Te26 1 0.680 0.688 0.000 1.0 Te Te27 1 0.188 0.180 0.500 1.0 Te Te28 1 0.000 0.500 0.250 1.0 Te Te29 1 0.500 0.000 0.750 1.0 Te Te30 1 0.320 0.312 0.000 1.0 Te Te31 1 0.000 0.500 0.750 1.0 Te Te32 1 0.180 0.812 0.000 1.0 Te Te33 1 0.820 0.188 0.000 1.0 Te Te34 1 0.500 0.000 0.250 1.0 Te Te35 1 0.688 0.320 0.500 1.0 Cl Cl36 1 0.000 0.000 0.855 1.0 Cl Cl37 1 0.500 0.500 0.855 1.0 Cl Cl38 1 0.000 0.000 0.355 1.0 Cl Cl39 1 0.000 0.000 0.145 1.0 Cl Cl40 1 0.000 0.000 0.645 1.0 Cl Cl41 1 0.500 0.500 0.355 1.0 Cl Cl42 1 0.500 0.500 0.145 1.0 Cl Cl43 1 0.500 0.500 0.645 1.0 O O44 1 0.356 0.903 0.500 1.0 O O45 1 0.165 0.665 0.750 1.0 O O46 1 0.160 0.690 0.575 1.0 O O47 1 0.384 0.899 0.172 1.0 O O48 1 0.810 0.340 0.075 1.0 O O49 1 0.310 0.160 0.075 1.0 O O50 1 0.660 0.810 0.575 1.0 O O51 1 0.101 0.384 0.672 1.0 O O52 1 0.384 0.899 0.828 1.0 O O53 1 0.144 0.403 0.500 1.0 O O54 1 0.190 0.660 0.075 1.0 O O55 1 0.616 0.101 0.172 1.0 O O56 1 0.116 0.399 0.172 1.0 O O57 1 0.165 0.665 0.250 1.0 O O58 1 0.840 0.310 0.575 1.0 O O59 1 0.690 0.840 0.075 1.0 O O60 1 0.899 0.616 0.328 1.0 O O61 1 0.403 0.856 0.000 1.0 O O62 1 0.835 0.335 0.250 1.0 O O63 1 0.116 0.399 0.828 1.0 O O64 1 0.665 0.835 0.750 1.0 O O65 1 0.340 0.190 0.575 1.0 O O66 1 0.644 0.097 0.500 1.0 O O67 1 0.190 0.660 0.925 1.0 O O68 1 0.399 0.884 0.328 1.0 O O69 1 0.856 0.597 0.500 1.0 O O70 1 0.399 0.884 0.672 1.0 O O71 1 0.660 0.810 0.425 1.0 O O72 1 0.340 0.190 0.425 1.0 O O73 1 0.101 0.384 0.328 1.0 O O74 1 0.690 0.840 0.925 1.0 O O75 1 0.335 0.165 0.250 1.0 O O76 1 0.160 0.690 0.425 1.0 O O77 1 0.840 0.310 0.425 1.0 O O78 1 0.665 0.835 0.250 1.0 O O79 1 0.884 0.601 0.828 1.0 O O80 1 0.899 0.616 0.672 1.0 O O81 1 0.597 0.144 0.000 1.0 O O82 1 0.601 0.116 0.672 1.0 O O83 1 0.810 0.340 0.925 1.0 O O84 1 0.835 0.335 0.750 1.0 O O85 1 0.616 0.101 0.828 1.0 O O86 1 0.335 0.165 0.750 1.0 O O87 1 0.310 0.160 0.925 1.0 O O88 1 0.097 0.356 0.000 1.0 O O89 1 0.903 0.644 0.000 1.0 O O90 1 0.601 0.116 0.328 1.0 O O91 1 0.884 0.601 0.172 1.0 [/CIF]

LaSiPt3

P4mm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.143 _cell_length_b 4.143 _cell_length_c 5.454 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSiPt3 _chemical_formula_sum 'La1 Si1 Pt3' _cell_volume 93.601 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.500 0.500 0.695 1.0 Si Si1 1 0.000 0.000 0.973 1.0 Pt Pt2 1 0.500 0.000 0.195 1.0 Pt Pt3 1 0.000 0.500 0.195 1.0 Pt Pt4 1 0.000 0.000 0.549 1.0 [/CIF]

U2SnRh2

P4/mbm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.602 _cell_length_b 7.602 _cell_length_c 3.650 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.010 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2SnRh2 _chemical_formula_sum 'U4 Sn2 Rh4' _cell_volume 210.945 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.327 0.173 0.500 1.0 U U1 1 0.673 0.827 0.500 1.0 U U2 1 0.173 0.673 0.500 1.0 U U3 1 0.827 0.327 0.500 1.0 Sn Sn4 1 0.000 0.000 0.000 1.0 Sn Sn5 1 0.500 0.500 0.000 1.0 Rh Rh6 1 0.636 0.136 0.000 1.0 Rh Rh7 1 0.864 0.636 0.000 1.0 Rh Rh8 1 0.364 0.864 0.000 1.0 Rh Rh9 1 0.136 0.364 0.000 1.0 [/CIF]

CuTe

Pmmn

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.851 _cell_length_b 3.851 _cell_length_c 3.851 _cell_angle_alpha 93.404 _cell_angle_beta 116.906 _cell_angle_gamma 119.216 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuTe _chemical_formula_sum 'Cu1 Te1' _cell_volume 41.476 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.750 0.500 0.250 1.0 Te Te1 1 0.750 0.000 0.750 1.0 [/CIF]

Hf2NiS4

C2/m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.751 _cell_length_b 6.751 _cell_length_c 6.104 _cell_angle_alpha 63.756 _cell_angle_beta 63.756 _cell_angle_gamma 30.497 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2NiS4 _chemical_formula_sum 'Hf2 Ni1 S4' _cell_volume 125.487 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.745 0.745 0.254 1.0 Hf Hf1 1 0.255 0.255 0.746 1.0 Ni Ni2 1 0.000 0.000 0.000 1.0 S S3 1 0.117 0.117 0.208 1.0 S S4 1 0.617 0.617 0.719 1.0 S S5 1 0.383 0.383 0.281 1.0 S S6 1 0.883 0.883 0.792 1.0 [/CIF]

Na5Nb3AlSi5PO24

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.965 _cell_length_b 8.942 _cell_length_c 22.392 _cell_angle_alpha 89.931 _cell_angle_beta 89.915 _cell_angle_gamma 120.125 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5Nb3AlSi5PO24 _chemical_formula_sum 'Na15 Nb9 Al3 Si15 P3 O72' _cell_volume 1552.580 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.993 0.628 0.244 1.0 Na Na1 1 0.635 0.625 0.746 1.0 Na Na2 1 0.990 0.364 0.746 1.0 Na Na3 1 0.373 0.008 0.747 1.0 Na Na4 1 0.311 0.972 0.084 1.0 Na Na5 1 0.668 0.695 0.084 1.0 Na Na6 1 0.968 0.294 0.412 1.0 Na Na7 1 0.324 0.032 0.412 1.0 Na Na8 1 0.706 0.675 0.413 1.0 Na Na9 1 0.999 0.999 0.500 1.0 Na Na10 1 1.000 0.010 0.996 1.0 Na Na11 1 0.666 0.334 0.834 1.0 Na Na12 1 0.652 0.320 0.323 1.0 Na Na13 1 0.335 0.658 0.166 1.0 Na Na14 1 0.333 0.665 0.664 1.0 Nb Nb15 1 0.000 0.999 0.855 1.0 Nb Nb16 1 0.996 1.000 0.643 1.0 Nb Nb17 1 0.004 0.004 0.146 1.0 Nb Nb18 1 0.667 0.332 0.978 1.0 Nb Nb19 1 0.671 0.336 0.481 1.0 Nb Nb20 1 0.328 0.662 0.022 1.0 Nb Nb21 1 0.334 0.662 0.523 1.0 Nb Nb22 1 0.338 0.672 0.310 1.0 Nb Nb23 1 0.334 0.666 0.813 1.0 Al Al24 1 0.006 0.003 0.352 1.0 Al Al25 1 0.669 0.338 0.688 1.0 Al Al26 1 0.653 0.322 0.185 1.0 Si Si27 1 0.299 0.017 0.253 1.0 Si Si28 1 0.295 0.289 0.748 1.0 Si Si29 1 0.995 0.706 0.748 1.0 Si Si30 1 0.710 0.006 0.748 1.0 Si Si31 1 0.952 0.335 0.588 1.0 Si Si32 1 0.666 0.618 0.588 1.0 Si Si33 1 0.946 0.607 0.090 1.0 Si Si34 1 0.669 0.053 0.087 1.0 Si Si35 1 0.387 0.336 0.087 1.0 Si Si36 1 0.624 0.667 0.918 1.0 Si Si37 1 0.040 0.374 0.916 1.0 Si Si38 1 0.333 0.958 0.917 1.0 Si Si39 1 0.629 0.956 0.415 1.0 Si Si40 1 0.327 0.371 0.415 1.0 Si Si41 1 0.046 0.673 0.415 1.0 P P42 1 0.716 0.711 0.253 1.0 P P43 1 0.993 0.282 0.254 1.0 P P44 1 0.383 0.048 0.586 1.0 O O45 1 0.198 0.026 0.311 1.0 O O46 1 0.828 0.805 0.308 1.0 O O47 1 0.977 0.177 0.310 1.0 O O48 1 0.201 0.163 0.806 1.0 O O49 1 0.963 0.800 0.806 1.0 O O50 1 0.838 0.040 0.805 1.0 O O51 1 0.801 0.963 0.692 1.0 O O52 1 0.162 0.199 0.692 1.0 O O53 1 0.038 0.840 0.692 1.0 O O54 1 0.797 0.822 0.195 1.0 O O55 1 0.018 0.191 0.198 1.0 O O56 1 0.169 0.974 0.194 1.0 O O57 1 0.859 0.356 0.646 1.0 O O58 1 0.491 0.134 0.642 1.0 O O59 1 0.640 0.502 0.646 1.0 O O60 1 0.859 0.499 0.150 1.0 O O61 1 0.627 0.137 0.142 1.0 O O62 1 0.511 0.376 0.143 1.0 O O63 1 0.465 0.293 0.027 1.0 O O64 1 0.825 0.528 0.030 1.0 O O65 1 0.699 0.167 0.026 1.0 O O66 1 0.470 0.157 0.528 1.0 O O67 1 0.687 0.526 0.526 1.0 O O68 1 0.838 0.309 0.526 1.0 O O69 1 0.530 0.691 0.977 1.0 O O70 1 0.165 0.475 0.974 1.0 O O71 1 0.309 0.841 0.977 1.0 O O72 1 0.535 0.828 0.473 1.0 O O73 1 0.296 0.467 0.473 1.0 O O74 1 0.175 0.706 0.472 1.0 O O75 1 0.130 0.628 0.357 1.0 O O76 1 0.495 0.864 0.359 1.0 O O77 1 0.371 0.507 0.359 1.0 O O78 1 0.134 0.491 0.856 1.0 O O79 1 0.357 0.864 0.857 1.0 O O80 1 0.506 0.643 0.858 1.0 O O81 1 0.019 0.838 0.408 1.0 O O82 1 0.817 0.977 0.406 1.0 O O83 1 0.156 0.183 0.409 1.0 O O84 1 0.028 0.187 0.911 1.0 O O85 1 0.159 0.971 0.911 1.0 O O86 1 0.812 0.840 0.911 1.0 O O87 1 0.976 0.165 0.588 1.0 O O88 1 0.203 0.032 0.588 1.0 O O89 1 0.842 0.809 0.588 1.0 O O90 1 0.971 0.807 0.094 1.0 O O91 1 0.833 0.017 0.092 1.0 O O92 1 0.192 0.162 0.092 1.0 O O93 1 0.686 0.172 0.741 1.0 O O94 1 0.483 0.307 0.742 1.0 O O95 1 0.826 0.516 0.744 1.0 O O96 1 0.703 0.535 0.248 1.0 O O97 1 0.840 0.312 0.248 1.0 O O98 1 0.488 0.182 0.243 1.0 O O99 1 0.639 0.494 0.922 1.0 O O100 1 0.855 0.363 0.921 1.0 O O101 1 0.506 0.146 0.921 1.0 O O102 1 0.641 0.145 0.422 1.0 O O103 1 0.499 0.353 0.423 1.0 O O104 1 0.855 0.497 0.422 1.0 O O105 1 0.365 0.507 0.079 1.0 O O106 1 0.146 0.648 0.082 1.0 O O107 1 0.498 0.855 0.079 1.0 O O108 1 0.365 0.867 0.578 1.0 O O109 1 0.496 0.642 0.578 1.0 O O110 1 0.143 0.509 0.578 1.0 O O111 1 0.302 0.828 0.256 1.0 O O112 1 0.532 0.693 0.256 1.0 O O113 1 0.163 0.467 0.255 1.0 O O114 1 0.312 0.480 0.754 1.0 O O115 1 0.171 0.690 0.754 1.0 O O116 1 0.520 0.829 0.754 1.0 [/CIF]

AlZn10(B4Rh9)2

P4/mbm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.875 _cell_length_b 17.875 _cell_length_c 2.885 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlZn10(B4Rh9)2 _chemical_formula_sum 'Al2 Zn20 B16 Rh36' _cell_volume 921.793 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.000 0.000 0.000 1.0 Al Al1 1 0.500 0.500 0.000 1.0 Zn Zn2 1 0.550 0.050 0.000 1.0 Zn Zn3 1 0.450 0.950 0.000 1.0 Zn Zn4 1 0.050 0.450 0.000 1.0 Zn Zn5 1 0.950 0.550 0.000 1.0 Zn Zn6 1 0.032 0.188 0.000 1.0 Zn Zn7 1 0.968 0.812 0.000 1.0 Zn Zn8 1 0.188 0.968 0.000 1.0 Zn Zn9 1 0.532 0.312 0.000 1.0 Zn Zn10 1 0.812 0.032 0.000 1.0 Zn Zn11 1 0.468 0.688 0.000 1.0 Zn Zn12 1 0.688 0.532 0.000 1.0 Zn Zn13 1 0.312 0.468 0.000 1.0 Zn Zn14 1 0.209 0.709 0.000 1.0 Zn Zn15 1 0.791 0.291 0.000 1.0 Zn Zn16 1 0.709 0.791 0.000 1.0 Zn Zn17 1 0.291 0.209 0.000 1.0 Zn Zn18 1 0.669 0.169 0.000 1.0 Zn Zn19 1 0.331 0.831 0.000 1.0 Zn Zn20 1 0.169 0.331 0.000 1.0 Zn Zn21 1 0.831 0.669 0.000 1.0 B B22 1 0.334 0.039 0.000 1.0 B B23 1 0.666 0.961 0.000 1.0 B B24 1 0.039 0.666 0.000 1.0 B B25 1 0.834 0.461 0.000 1.0 B B26 1 0.961 0.334 0.000 1.0 B B27 1 0.166 0.539 0.000 1.0 B B28 1 0.539 0.834 0.000 1.0 B B29 1 0.461 0.166 0.000 1.0 B B30 1 0.166 0.124 0.000 1.0 B B31 1 0.834 0.876 0.000 1.0 B B32 1 0.124 0.834 0.000 1.0 B B33 1 0.666 0.376 0.000 1.0 B B34 1 0.876 0.166 0.000 1.0 B B35 1 0.334 0.624 0.000 1.0 B B36 1 0.624 0.666 0.000 1.0 B B37 1 0.376 0.334 0.000 1.0 Rh Rh38 1 0.255 0.087 0.500 1.0 Rh Rh39 1 0.745 0.913 0.500 1.0 Rh Rh40 1 0.087 0.745 0.500 1.0 Rh Rh41 1 0.755 0.413 0.500 1.0 Rh Rh42 1 0.913 0.255 0.500 1.0 Rh Rh43 1 0.245 0.587 0.500 1.0 Rh Rh44 1 0.587 0.755 0.500 1.0 Rh Rh45 1 0.413 0.245 0.500 1.0 Rh Rh46 1 0.048 0.326 0.500 1.0 Rh Rh47 1 0.952 0.674 0.500 1.0 Rh Rh48 1 0.326 0.952 0.500 1.0 Rh Rh49 1 0.548 0.174 0.500 1.0 Rh Rh50 1 0.674 0.048 0.500 1.0 Rh Rh51 1 0.452 0.826 0.500 1.0 Rh Rh52 1 0.826 0.548 0.500 1.0 Rh Rh53 1 0.174 0.452 0.500 1.0 Rh Rh54 1 0.160 0.211 0.500 1.0 Rh Rh55 1 0.840 0.789 0.500 1.0 Rh Rh56 1 0.211 0.840 0.500 1.0 Rh Rh57 1 0.660 0.289 0.500 1.0 Rh Rh58 1 0.789 0.160 0.500 1.0 Rh Rh59 1 0.340 0.711 0.500 1.0 Rh Rh60 1 0.711 0.660 0.500 1.0 Rh Rh61 1 0.289 0.340 0.500 1.0 Rh Rh62 1 0.098 0.067 0.500 1.0 Rh Rh63 1 0.902 0.933 0.500 1.0 Rh Rh64 1 0.067 0.902 0.500 1.0 Rh Rh65 1 0.598 0.433 0.500 1.0 Rh Rh66 1 0.933 0.098 0.500 1.0 Rh Rh67 1 0.402 0.567 0.500 1.0 Rh Rh68 1 0.567 0.598 0.500 1.0 Rh Rh69 1 0.433 0.402 0.500 1.0 Rh Rh70 1 0.082 0.582 0.500 1.0 Rh Rh71 1 0.918 0.418 0.500 1.0 Rh Rh72 1 0.582 0.918 0.500 1.0 Rh Rh73 1 0.418 0.082 0.500 1.0 [/CIF]

CeMg15

P-6m2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.531 _cell_length_b 6.531 _cell_length_c 10.252 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.001 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeMg15 _chemical_formula_sum 'Ce1 Mg15' _cell_volume 378.660 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.167 0.333 0.125 1.0 Mg Mg1 1 0.167 0.333 0.625 1.0 Mg Mg2 1 0.180 0.840 0.125 1.0 Mg Mg3 1 0.162 0.831 0.625 1.0 Mg Mg4 1 0.660 0.320 0.125 1.0 Mg Mg5 1 0.669 0.338 0.625 1.0 Mg Mg6 1 0.660 0.840 0.125 1.0 Mg Mg7 1 0.669 0.831 0.625 1.0 Mg Mg8 1 0.334 0.166 0.381 1.0 Mg Mg9 1 0.334 0.166 0.869 1.0 Mg Mg10 1 0.334 0.668 0.381 1.0 Mg Mg11 1 0.334 0.668 0.869 1.0 Mg Mg12 1 0.832 0.166 0.381 1.0 Mg Mg13 1 0.832 0.166 0.869 1.0 Mg Mg14 1 0.833 0.667 0.364 1.0 Mg Mg15 1 0.833 0.667 0.886 1.0 [/CIF]

LiVO2

C2/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.946 _cell_length_b 2.946 _cell_length_c 5.207 _cell_angle_alpha 74.485 _cell_angle_beta 74.474 _cell_angle_gamma 60.982 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVO2 _chemical_formula_sum 'Li1 V1 O2' _cell_volume 37.566 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 1.000 0.000 0.000 1.0 O O1 1 0.754 0.754 0.731 1.0 O O2 1 0.246 0.246 0.269 1.0 V V3 1 0.500 0.500 0.500 1.0 [/CIF]

SrBi2(B2O5)2

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.856 _cell_length_b 7.036 _cell_length_c 9.904 _cell_angle_alpha 96.013 _cell_angle_beta 108.933 _cell_angle_gamma 101.627 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrBi2(B2O5)2 _chemical_formula_sum 'Sr2 Bi4 B8 O20' _cell_volume 435.088 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.034 0.850 0.166 1.0 Sr Sr1 1 0.966 0.150 0.834 1.0 Bi Bi2 1 0.732 0.642 0.664 1.0 Bi Bi3 1 0.268 0.358 0.336 1.0 Bi Bi4 1 0.696 0.017 0.399 1.0 Bi Bi5 1 0.304 0.983 0.601 1.0 B B6 1 0.399 0.205 0.075 1.0 B B7 1 0.601 0.795 0.925 1.0 B B8 1 0.848 0.610 0.368 1.0 B B9 1 0.152 0.390 0.632 1.0 B B10 1 0.411 0.747 0.093 1.0 B B11 1 0.199 0.697 0.823 1.0 B B12 1 0.801 0.303 0.177 1.0 B B13 1 0.589 0.253 0.907 1.0 O O14 1 0.075 0.185 0.605 1.0 O O15 1 0.641 0.897 0.587 1.0 O O16 1 0.602 0.774 0.065 1.0 O O17 1 0.411 0.775 0.815 1.0 O O18 1 0.589 0.225 0.185 1.0 O O19 1 0.359 0.103 0.413 1.0 O O20 1 0.211 0.166 0.095 1.0 O O21 1 0.782 0.296 0.020 1.0 O O22 1 0.218 0.704 0.980 1.0 O O23 1 0.742 0.512 0.446 1.0 O O24 1 0.889 0.515 0.251 1.0 O O25 1 0.938 0.183 0.251 1.0 O O26 1 0.582 0.228 0.767 1.0 O O27 1 0.789 0.834 0.905 1.0 O O28 1 0.111 0.485 0.749 1.0 O O29 1 0.258 0.488 0.554 1.0 O O30 1 0.062 0.817 0.749 1.0 O O31 1 0.925 0.815 0.395 1.0 O O32 1 0.418 0.772 0.233 1.0 O O33 1 0.398 0.226 0.935 1.0 [/CIF]

Yb8Al3Ga

R3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.083 _cell_length_b 11.083 _cell_length_c 11.083 _cell_angle_alpha 33.339 _cell_angle_beta 33.339 _cell_angle_gamma 33.339 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb8Al3Ga _chemical_formula_sum 'Yb8 Al3 Ga1' _cell_volume 366.178 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.562 0.063 0.562 1.0 Yb Yb1 1 0.062 0.563 0.062 1.0 Yb Yb2 1 0.063 0.562 0.562 1.0 Yb Yb3 1 0.563 0.062 0.062 1.0 Yb Yb4 1 0.813 0.813 0.813 1.0 Yb Yb5 1 0.313 0.313 0.313 1.0 Yb Yb6 1 0.562 0.562 0.063 1.0 Yb Yb7 1 0.062 0.062 0.563 1.0 Al Al8 1 0.625 0.625 0.625 1.0 Al Al9 1 0.000 0.000 0.000 1.0 Al Al10 1 0.500 0.500 0.500 1.0 Ga Ga11 1 0.125 0.125 0.125 1.0 [/CIF]

Na3MoF6

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.009 _cell_length_b 6.009 _cell_length_c 6.009 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3MoF6 _chemical_formula_sum 'Na3 Mo1 F6' _cell_volume 153.430 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.250 0.250 0.250 1.0 Na Na1 1 0.750 0.750 0.750 1.0 Na Na2 1 0.500 0.500 0.500 1.0 Mo Mo3 1 0.000 0.000 0.000 1.0 F F4 1 0.242 0.758 0.242 1.0 F F5 1 0.758 0.758 0.242 1.0 F F6 1 0.758 0.242 0.758 1.0 F F7 1 0.758 0.242 0.242 1.0 F F8 1 0.242 0.758 0.758 1.0 F F9 1 0.242 0.242 0.758 1.0 [/CIF]

Li2HgPd

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.372 _cell_length_b 4.372 _cell_length_c 4.372 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2HgPd _chemical_formula_sum 'Li2 Hg1 Pd1' _cell_volume 59.109 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.000 0.000 1.0 Li Li1 1 0.500 0.500 0.500 1.0 Hg Hg2 1 0.250 0.250 0.250 1.0 Pd Pd3 1 0.750 0.750 0.750 1.0 [/CIF]

Ca2P2H4O9

P-1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.747 _cell_length_b 7.407 _cell_length_c 8.341 _cell_angle_alpha 85.142 _cell_angle_beta 77.284 _cell_angle_gamma 73.006 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2P2H4O9 _chemical_formula_sum 'Ca4 P4 H8 O18' _cell_volume 388.810 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.311 0.248 0.495 1.0 Ca Ca1 1 0.689 0.752 0.505 1.0 Ca Ca2 1 0.257 0.867 0.245 1.0 Ca Ca3 1 0.743 0.133 0.755 1.0 P P4 1 0.261 0.990 0.813 1.0 P P5 1 0.739 0.010 0.187 1.0 P P6 1 0.167 0.712 0.644 1.0 P P7 1 0.833 0.288 0.356 1.0 H H8 1 0.098 0.522 0.262 1.0 H H9 1 0.902 0.478 0.738 1.0 H H10 1 0.328 0.462 0.151 1.0 H H11 1 0.672 0.538 0.849 1.0 H H12 1 0.342 0.235 0.976 1.0 H H13 1 0.658 0.765 0.024 1.0 H H14 1 0.317 0.421 0.866 1.0 H H15 1 0.683 0.579 0.134 1.0 O O16 1 0.254 0.019 0.992 1.0 O O17 1 0.746 0.981 0.008 1.0 O O18 1 0.480 0.985 0.701 1.0 O O19 1 0.520 0.015 0.299 1.0 O O20 1 0.093 0.136 0.736 1.0 O O21 1 0.907 0.864 0.264 1.0 O O22 1 0.223 0.783 0.805 1.0 O O23 1 0.777 0.217 0.195 1.0 O O24 1 0.179 0.503 0.681 1.0 O O25 1 0.821 0.497 0.319 1.0 O O26 1 0.339 0.743 0.499 1.0 O O27 1 0.661 0.257 0.501 1.0 O O28 1 0.943 0.829 0.628 1.0 O O29 1 0.057 0.171 0.372 1.0 O O30 1 0.250 0.508 0.262 1.0 O O31 1 0.750 0.492 0.738 1.0 O O32 1 0.408 0.339 0.937 1.0 O O33 1 0.592 0.661 0.063 1.0 [/CIF]

La2Co2O5

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.458 _cell_length_b 5.847 _cell_length_c 15.792 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Co2O5 _chemical_formula_sum 'La8 Co8 O20' _cell_volume 503.982 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 1.000 0.477 0.610 1.0 La La1 1 0.500 0.023 0.890 1.0 La La2 1 0.000 0.523 0.110 1.0 La La3 1 0.500 0.977 0.390 1.0 La La4 1 0.000 0.523 0.390 1.0 La La5 1 0.500 0.977 0.110 1.0 La La6 1 1.000 0.477 0.890 1.0 La La7 1 0.500 0.023 0.610 1.0 Co Co8 1 0.500 0.500 0.500 1.0 Co Co9 1 0.000 0.000 0.000 1.0 Co Co10 1 0.500 0.500 0.000 1.0 Co Co11 1 0.000 0.000 0.500 1.0 Co Co12 1 0.454 0.561 0.750 1.0 Co Co13 1 0.954 0.939 0.750 1.0 Co Co14 1 0.546 0.439 0.250 1.0 Co Co15 1 0.046 0.061 0.250 1.0 O O16 1 0.745 0.245 0.482 1.0 O O17 1 0.245 0.255 0.018 1.0 O O18 1 0.255 0.755 0.982 1.0 O O19 1 0.755 0.745 0.518 1.0 O O20 1 0.255 0.755 0.518 1.0 O O21 1 0.755 0.745 0.982 1.0 O O22 1 0.745 0.245 0.018 1.0 O O23 1 0.245 0.255 0.482 1.0 O O24 1 0.520 0.415 0.641 1.0 O O25 1 0.020 0.085 0.859 1.0 O O26 1 0.480 0.585 0.141 1.0 O O27 1 0.980 0.915 0.359 1.0 O O28 1 0.480 0.585 0.359 1.0 O O29 1 0.980 0.915 0.141 1.0 O O30 1 0.520 0.415 0.859 1.0 O O31 1 0.020 0.085 0.641 1.0 O O32 1 0.077 0.616 0.750 1.0 O O33 1 0.577 0.884 0.750 1.0 O O34 1 0.923 0.384 0.250 1.0 O O35 1 0.423 0.116 0.250 1.0 [/CIF]

NaCeS2O9

P3_121

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.990 _cell_length_b 6.990 _cell_length_c 13.067 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCeS2O9 _chemical_formula_sum 'Na3 Ce3 S6 O27' _cell_volume 552.989 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.470 0.000 0.833 1.0 Na Na1 1 0.530 0.530 0.500 1.0 Na Na2 1 0.000 0.470 0.167 1.0 Ce Ce3 1 0.575 0.575 0.000 1.0 Ce Ce4 1 0.000 0.425 0.667 1.0 Ce Ce5 1 0.425 0.000 0.333 1.0 S S6 1 0.016 0.457 0.909 1.0 S S7 1 0.441 0.984 0.576 1.0 S S8 1 0.543 0.559 0.242 1.0 S S9 1 0.984 0.441 0.424 1.0 S S10 1 0.457 0.016 0.091 1.0 S S11 1 0.559 0.543 0.758 1.0 O O12 1 0.173 0.421 0.971 1.0 O O13 1 0.248 0.827 0.638 1.0 O O14 1 0.579 0.752 0.304 1.0 O O15 1 0.827 0.248 0.362 1.0 O O16 1 0.421 0.173 0.029 1.0 O O17 1 0.752 0.579 0.696 1.0 O O18 1 0.881 0.505 0.983 1.0 O O19 1 0.624 0.119 0.649 1.0 O O20 1 0.495 0.376 0.316 1.0 O O21 1 0.119 0.624 0.351 1.0 O O22 1 0.505 0.881 0.017 1.0 O O23 1 0.376 0.495 0.684 1.0 O O24 1 0.135 0.642 0.835 1.0 O O25 1 0.507 0.865 0.502 1.0 O O26 1 0.358 0.493 0.168 1.0 O O27 1 0.865 0.507 0.498 1.0 O O28 1 0.642 0.135 0.165 1.0 O O29 1 0.493 0.358 0.832 1.0 O O30 1 0.870 0.261 0.846 1.0 O O31 1 0.391 0.130 0.512 1.0 O O32 1 0.739 0.609 0.179 1.0 O O33 1 0.130 0.391 0.488 1.0 O O34 1 0.261 0.870 0.154 1.0 O O35 1 0.609 0.739 0.821 1.0 O O36 1 0.872 0.872 0.000 1.0 O O37 1 0.000 0.128 0.667 1.0 O O38 1 0.128 0.000 0.333 1.0 [/CIF]

Si2W

I4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.215 _cell_length_b 3.215 _cell_length_c 4.515 _cell_angle_alpha 110.855 _cell_angle_beta 110.855 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2W _chemical_formula_sum 'Si2 W1' _cell_volume 40.315 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.335 0.335 0.670 1.0 Si Si1 1 0.665 0.665 0.330 1.0 W W2 1 0.000 0.000 0.000 1.0 [/CIF]

Na3Er(PO4)2

Pca2_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.294 _cell_length_b 13.886 _cell_length_c 18.494 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Er(PO4)2 _chemical_formula_sum 'Na24 Er8 P16 O64' _cell_volume 1359.429 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.992 0.217 0.992 1.0 Na Na1 1 0.008 0.783 0.492 1.0 Na Na2 1 0.008 0.717 0.992 1.0 Na Na3 1 0.992 0.283 0.492 1.0 Na Na4 1 0.993 0.952 0.649 1.0 Na Na5 1 0.007 0.048 0.149 1.0 Na Na6 1 0.007 0.452 0.649 1.0 Na Na7 1 0.993 0.548 0.149 1.0 Na Na8 1 0.997 0.861 0.828 1.0 Na Na9 1 0.003 0.139 0.328 1.0 Na Na10 1 0.003 0.361 0.828 1.0 Na Na11 1 0.997 0.639 0.328 1.0 Na Na12 1 0.481 0.798 0.729 1.0 Na Na13 1 0.519 0.202 0.229 1.0 Na Na14 1 0.519 0.298 0.729 1.0 Na Na15 1 0.481 0.702 0.229 1.0 Na Na16 1 0.539 0.969 0.888 1.0 Na Na17 1 0.461 0.031 0.388 1.0 Na Na18 1 0.461 0.469 0.888 1.0 Na Na19 1 0.539 0.531 0.388 1.0 Na Na20 1 0.501 0.888 0.550 1.0 Na Na21 1 0.499 0.112 0.050 1.0 Na Na22 1 0.499 0.388 0.550 1.0 Na Na23 1 0.501 0.612 0.050 1.0 Er Er24 1 0.928 0.610 0.805 1.0 Er Er25 1 0.072 0.390 0.305 1.0 Er Er26 1 0.072 0.110 0.805 1.0 Er Er27 1 0.928 0.890 0.305 1.0 Er Er28 1 0.557 0.639 0.573 1.0 Er Er29 1 0.443 0.361 0.073 1.0 Er Er30 1 0.443 0.139 0.573 1.0 Er Er31 1 0.557 0.861 0.073 1.0 P P32 1 0.969 0.475 0.981 1.0 P P33 1 0.031 0.525 0.481 1.0 P P34 1 0.031 0.975 0.981 1.0 P P35 1 0.969 0.025 0.481 1.0 P P36 1 0.993 0.222 0.653 1.0 P P37 1 0.007 0.778 0.153 1.0 P P38 1 0.007 0.722 0.653 1.0 P P39 1 0.993 0.278 0.153 1.0 P P40 1 0.481 0.527 0.725 1.0 P P41 1 0.519 0.473 0.225 1.0 P P42 1 0.519 0.027 0.725 1.0 P P43 1 0.481 0.973 0.225 1.0 P P44 1 0.461 0.727 0.896 1.0 P P45 1 0.539 0.273 0.396 1.0 P P46 1 0.539 0.227 0.896 1.0 P P47 1 0.461 0.773 0.396 1.0 O O48 1 0.572 0.809 0.850 1.0 O O49 1 0.428 0.191 0.350 1.0 O O50 1 0.428 0.309 0.850 1.0 O O51 1 0.572 0.691 0.350 1.0 O O52 1 0.699 0.472 0.764 1.0 O O53 1 0.301 0.528 0.264 1.0 O O54 1 0.301 0.972 0.764 1.0 O O55 1 0.699 0.028 0.264 1.0 O O56 1 0.875 0.881 0.994 1.0 O O57 1 0.125 0.119 0.494 1.0 O O58 1 0.125 0.381 0.994 1.0 O O59 1 0.875 0.619 0.494 1.0 O O60 1 0.791 0.776 0.612 1.0 O O61 1 0.209 0.224 0.112 1.0 O O62 1 0.209 0.276 0.612 1.0 O O63 1 0.791 0.724 0.112 1.0 O O64 1 0.685 0.458 0.001 1.0 O O65 1 0.315 0.542 0.501 1.0 O O66 1 0.315 0.958 0.001 1.0 O O67 1 0.685 0.042 0.501 1.0 O O68 1 0.921 0.442 0.527 1.0 O O69 1 0.079 0.558 0.027 1.0 O O70 1 0.079 0.942 0.527 1.0 O O71 1 0.921 0.058 0.027 1.0 O O72 1 0.774 0.001 0.762 1.0 O O73 1 0.226 0.999 0.262 1.0 O O74 1 0.226 0.501 0.762 1.0 O O75 1 0.774 0.499 0.262 1.0 O O76 1 0.618 0.633 0.885 1.0 O O77 1 0.382 0.367 0.385 1.0 O O78 1 0.382 0.133 0.885 1.0 O O79 1 0.618 0.867 0.385 1.0 O O80 1 0.538 0.636 0.732 1.0 O O81 1 0.462 0.364 0.232 1.0 O O82 1 0.462 0.136 0.732 1.0 O O83 1 0.538 0.864 0.232 1.0 O O84 1 0.949 0.613 0.646 1.0 O O85 1 0.051 0.387 0.146 1.0 O O86 1 0.051 0.113 0.646 1.0 O O87 1 0.949 0.887 0.146 1.0 O O88 1 0.821 0.208 0.874 1.0 O O89 1 0.179 0.792 0.374 1.0 O O90 1 0.179 0.708 0.874 1.0 O O91 1 0.821 0.292 0.374 1.0 O O92 1 0.992 0.252 0.734 1.0 O O93 1 0.008 0.748 0.234 1.0 O O94 1 0.008 0.752 0.734 1.0 O O95 1 0.992 0.248 0.234 1.0 O O96 1 0.527 0.999 0.643 1.0 O O97 1 0.473 0.001 0.143 1.0 O O98 1 0.473 0.499 0.643 1.0 O O99 1 0.527 0.501 0.143 1.0 O O100 1 0.007 0.998 0.899 1.0 O O101 1 0.993 0.002 0.399 1.0 O O102 1 0.993 0.498 0.899 1.0 O O103 1 0.007 0.502 0.399 1.0 O O104 1 0.264 0.748 0.618 1.0 O O105 1 0.736 0.252 0.118 1.0 O O106 1 0.736 0.248 0.618 1.0 O O107 1 0.264 0.752 0.118 1.0 O O108 1 0.467 0.750 0.979 1.0 O O109 1 0.533 0.250 0.479 1.0 O O110 1 0.533 0.250 0.979 1.0 O O111 1 0.467 0.750 0.479 1.0 [/CIF]

MoWSe3S

P3m1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.293 _cell_length_b 3.293 _cell_length_c 37.394 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoWSe3S _chemical_formula_sum 'Mo2 W2 Se6 S2' _cell_volume 351.210 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.000 0.000 0.094 1.0 Mo Mo1 1 0.000 0.000 0.470 1.0 W W2 1 0.333 0.667 0.282 1.0 W W3 1 0.333 0.667 0.658 1.0 Se Se4 1 0.000 0.000 0.327 1.0 Se Se5 1 0.000 0.000 0.703 1.0 Se Se6 1 0.333 0.667 0.425 1.0 Se Se7 1 0.333 0.667 0.515 1.0 Se Se8 1 0.000 0.000 0.236 1.0 Se Se9 1 0.000 0.000 0.612 1.0 S S10 1 0.333 0.667 0.053 1.0 S S11 1 0.333 0.667 0.135 1.0 [/CIF]

Er4MgGe4

Pnma

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.173 _cell_length_b 7.717 _cell_length_c 14.459 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er4MgGe4 _chemical_formula_sum 'Er16 Mg4 Ge16' _cell_volume 800.344 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.009 0.183 0.095 1.0 Er Er1 1 0.991 0.817 0.905 1.0 Er Er2 1 0.491 0.683 0.905 1.0 Er Er3 1 0.991 0.817 0.595 1.0 Er Er4 1 0.509 0.317 0.095 1.0 Er Er5 1 0.009 0.183 0.405 1.0 Er Er6 1 0.509 0.317 0.405 1.0 Er Er7 1 0.491 0.683 0.595 1.0 Er Er8 1 0.331 0.177 0.627 1.0 Er Er9 1 0.669 0.823 0.373 1.0 Er Er10 1 0.169 0.677 0.373 1.0 Er Er11 1 0.669 0.823 0.127 1.0 Er Er12 1 0.831 0.323 0.627 1.0 Er Er13 1 0.331 0.177 0.873 1.0 Er Er14 1 0.831 0.323 0.873 1.0 Er Er15 1 0.169 0.677 0.127 1.0 Mg Mg16 1 0.161 0.516 0.750 1.0 Mg Mg17 1 0.839 0.484 0.250 1.0 Mg Mg18 1 0.339 0.016 0.250 1.0 Mg Mg19 1 0.661 0.984 0.750 1.0 Ge Ge20 1 0.025 0.092 0.750 1.0 Ge Ge21 1 0.975 0.908 0.250 1.0 Ge Ge22 1 0.475 0.592 0.250 1.0 Ge Ge23 1 0.525 0.408 0.750 1.0 Ge Ge24 1 0.172 0.466 0.536 1.0 Ge Ge25 1 0.828 0.534 0.464 1.0 Ge Ge26 1 0.328 0.966 0.464 1.0 Ge Ge27 1 0.828 0.534 0.036 1.0 Ge Ge28 1 0.672 0.034 0.536 1.0 Ge Ge29 1 0.172 0.466 0.964 1.0 Ge Ge30 1 0.672 0.034 0.964 1.0 Ge Ge31 1 0.328 0.966 0.036 1.0 Ge Ge32 1 0.289 0.861 0.750 1.0 Ge Ge33 1 0.711 0.139 0.250 1.0 Ge Ge34 1 0.211 0.361 0.250 1.0 Ge Ge35 1 0.789 0.639 0.750 1.0 [/CIF]

Eu(AlGa)2

I4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.272 _cell_length_b 4.272 _cell_length_c 6.258 _cell_angle_alpha 109.959 _cell_angle_beta 109.959 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu(AlGa)2 _chemical_formula_sum 'Eu1 Al2 Ga2' _cell_volume 100.035 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.000 0.000 0.000 1.0 Al Al1 1 0.250 0.750 0.500 1.0 Al Al2 1 0.750 0.250 0.500 1.0 Ga Ga3 1 0.614 0.614 0.228 1.0 Ga Ga4 1 0.386 0.386 0.772 1.0 [/CIF]

CsKO3

Pm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.493 _cell_length_b 4.493 _cell_length_c 4.493 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsKO3 _chemical_formula_sum 'Cs1 K1 O3' _cell_volume 90.711 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.500 0.500 0.500 1.0 K K1 1 0.000 0.000 0.000 1.0 O O2 1 0.500 0.500 0.000 1.0 O O3 1 0.500 0.000 0.500 1.0 O O4 1 0.000 0.500 0.500 1.0 [/CIF]

MgMn2Cr2O8

Amm2

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.262 _cell_length_b 5.262 _cell_length_c 6.467 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 113.433 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMn2Cr2O8 _chemical_formula_sum 'Mg1 Mn2 Cr2 O8' _cell_volume 164.277 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.340 0.660 0.750 1.0 Mn Mn1 1 1.000 0.000 0.495 1.0 Mn Mn2 1 1.000 0.000 0.005 1.0 Cr Cr3 1 0.656 0.344 0.750 1.0 Cr Cr4 1 0.359 0.641 0.250 1.0 O O5 1 0.759 0.241 0.535 1.0 O O6 1 0.242 0.758 0.474 1.0 O O7 1 0.759 0.241 0.965 1.0 O O8 1 0.242 0.758 0.026 1.0 O O9 1 0.749 0.722 0.750 1.0 O O10 1 0.717 0.787 0.250 1.0 O O11 1 0.213 0.283 0.250 1.0 O O12 1 0.278 0.251 0.750 1.0 [/CIF]

Li9Mn2Co5O16

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.752 _cell_length_b 6.681 _cell_length_c 7.754 _cell_angle_alpha 85.224 _cell_angle_beta 79.654 _cell_angle_gamma 77.683 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li9Mn2Co5O16 _chemical_formula_sum 'Li9 Mn2 Co5 O16' _cell_volume 286.053 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.811 0.616 0.138 1.0 Li Li1 1 0.940 0.880 0.377 1.0 Li Li2 1 0.689 0.370 0.872 1.0 Li Li3 1 0.563 0.131 0.616 1.0 Li Li4 1 0.433 0.875 0.380 1.0 Li Li5 1 0.312 0.622 0.134 1.0 Li Li6 1 0.189 0.374 0.875 1.0 Li Li7 1 0.066 0.132 0.607 1.0 Li Li8 1 0.125 0.250 0.252 1.0 Mn Mn9 1 0.999 0.004 0.003 1.0 Mn Mn10 1 0.496 0.003 0.004 1.0 Co Co11 1 0.254 0.493 0.495 1.0 Co Co12 1 0.375 0.750 0.747 1.0 Co Co13 1 0.625 0.248 0.252 1.0 Co Co14 1 0.755 0.492 0.495 1.0 Co Co15 1 0.874 0.746 0.743 1.0 O O16 1 0.728 0.930 0.163 1.0 O O17 1 0.827 0.201 0.428 1.0 O O18 1 0.577 0.712 0.926 1.0 O O19 1 0.471 0.448 0.675 1.0 O O20 1 0.359 0.202 0.427 1.0 O O21 1 0.223 0.940 0.166 1.0 O O22 1 0.094 0.712 0.924 1.0 O O23 1 0.969 0.448 0.688 1.0 O O24 1 0.898 0.282 0.070 1.0 O O25 1 0.024 0.567 0.333 1.0 O O26 1 0.778 0.048 0.832 1.0 O O27 1 0.651 0.809 0.580 1.0 O O28 1 0.532 0.559 0.314 1.0 O O29 1 0.426 0.281 0.069 1.0 O O30 1 0.274 0.064 0.837 1.0 O O31 1 0.164 0.808 0.576 1.0 [/CIF]

TlInS2

P6_3/mmc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.867 _cell_length_b 3.867 _cell_length_c 14.948 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlInS2 _chemical_formula_sum 'Tl2 In2 S4' _cell_volume 193.609 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.667 0.333 0.750 1.0 Tl Tl1 1 0.333 0.667 0.250 1.0 In In2 1 0.000 0.000 0.500 1.0 In In3 1 0.000 0.000 0.000 1.0 S S4 1 0.333 0.667 0.904 1.0 S S5 1 0.667 0.333 0.404 1.0 S S6 1 0.333 0.667 0.596 1.0 S S7 1 0.667 0.333 0.096 1.0 [/CIF]

MgTe4Mo2W2(SeS)2

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.388 _cell_length_b 3.388 _cell_length_c 38.741 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.011 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTe4Mo2W2(SeS)2 _chemical_formula_sum 'Mg1 Te4 Mo2 W2 Se2 S2' _cell_volume 385.076 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.599 0.246 0.875 1.0 Te Te1 1 0.333 0.667 0.706 1.0 Te Te2 1 0.667 0.333 0.045 1.0 Te Te3 1 0.667 0.333 0.142 1.0 Te Te4 1 0.333 0.667 0.609 1.0 Mo Mo5 1 0.333 0.667 0.094 1.0 Mo Mo6 1 0.667 0.333 0.282 1.0 W W7 1 0.333 0.667 0.470 1.0 W W8 1 0.667 0.333 0.658 1.0 Se Se9 1 0.333 0.667 0.325 1.0 Se Se10 1 0.333 0.667 0.239 1.0 S S11 1 0.667 0.333 0.431 1.0 S S12 1 0.667 0.333 0.509 1.0 [/CIF]

Li7Mn2(CoO4)3

Pm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.877 _cell_length_b 5.828 _cell_length_c 13.162 _cell_angle_alpha 77.409 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7Mn2(CoO4)3 _chemical_formula_sum 'Li7 Mn2 Co3 O12' _cell_volume 215.395 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.000 0.155 0.687 1.0 Li Li1 1 0.500 0.990 0.511 1.0 Li Li2 1 0.000 0.829 0.336 1.0 Li Li3 1 0.500 0.670 0.160 1.0 Li Li4 1 0.000 0.517 0.980 1.0 Li Li5 1 0.500 0.333 0.831 1.0 Li Li6 1 0.500 0.842 0.832 1.0 Mn Mn7 1 0.000 0.000 0.992 1.0 Mn Mn8 1 0.000 0.338 0.329 1.0 Co Co9 1 0.000 0.663 0.687 1.0 Co Co10 1 0.500 0.499 0.505 1.0 Co Co11 1 0.500 0.160 0.163 1.0 O O12 1 0.000 0.720 0.497 1.0 O O13 1 0.500 0.562 0.326 1.0 O O14 1 0.000 0.397 0.179 1.0 O O15 1 0.500 0.229 0.002 1.0 O O16 1 0.000 0.079 0.850 1.0 O O17 1 0.500 0.900 0.665 1.0 O O18 1 0.000 0.589 0.826 1.0 O O19 1 0.500 0.434 0.664 1.0 O O20 1 0.000 0.282 0.485 1.0 O O21 1 0.500 0.107 0.334 1.0 O O22 1 0.000 0.931 0.157 1.0 O O23 1 0.500 0.774 0.001 1.0 [/CIF]

Cs2NaPrBr6

Fm-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.279 _cell_length_b 8.279 _cell_length_c 8.279 _cell_angle_alpha 60.000 _cell_angle_beta 60.000 _cell_angle_gamma 60.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2NaPrBr6 _chemical_formula_sum 'Cs2 Na1 Pr1 Br6' _cell_volume 401.246 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.750 0.750 0.750 1.0 Cs Cs1 1 0.250 0.250 0.250 1.0 Na Na2 1 0.500 0.500 0.500 1.0 Pr Pr3 1 0.000 0.000 0.000 1.0 Br Br4 1 0.752 0.248 0.248 1.0 Br Br5 1 0.248 0.248 0.752 1.0 Br Br6 1 0.248 0.752 0.752 1.0 Br Br7 1 0.248 0.752 0.248 1.0 Br Br8 1 0.752 0.248 0.752 1.0 Br Br9 1 0.752 0.752 0.248 1.0 [/CIF]

NaNbSi2GeSO12

Cc

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.703 _cell_length_b 8.703 _cell_length_c 8.991 _cell_angle_alpha 91.998 _cell_angle_beta 117.350 _cell_angle_gamma 119.297 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaNbSi2GeSO12 _chemical_formula_sum 'Na2 Nb2 Si4 Ge2 S2 O24' _cell_volume 496.974 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.316 0.685 0.938 1.0 Ge Ge1 1 0.252 0.121 0.438 1.0 Na Na2 1 0.013 0.505 0.507 1.0 Na Na3 1 0.003 0.995 0.007 1.0 Nb Nb4 1 0.712 0.361 0.067 1.0 Nb Nb5 1 0.706 0.855 0.567 1.0 O O6 1 0.592 0.857 0.074 1.0 O O7 1 0.220 0.720 0.069 1.0 O O8 1 0.360 0.484 0.089 1.0 O O9 1 0.605 0.228 0.589 1.0 O O10 1 0.349 0.349 0.569 1.0 O O11 1 0.217 0.982 0.574 1.0 O O12 1 0.421 0.142 0.924 1.0 O O13 1 0.787 0.276 0.911 1.0 O O14 1 0.645 0.504 0.922 1.0 O O15 1 0.418 0.777 0.422 1.0 O O16 1 0.635 0.624 0.411 1.0 O O17 1 0.782 0.003 0.424 1.0 O O18 1 0.199 0.768 0.767 1.0 O O19 1 0.982 0.416 0.770 1.0 O O20 1 0.329 0.556 0.779 1.0 O O21 1 0.224 0.950 0.279 1.0 O O22 1 0.354 0.288 0.270 1.0 O O23 1 0.999 0.068 0.267 1.0 O O24 1 0.794 0.225 0.227 1.0 O O25 1 0.008 0.579 0.225 1.0 O O26 1 0.648 0.439 0.235 1.0 O O27 1 0.796 0.088 0.735 1.0 O O28 1 0.647 0.718 0.725 1.0 O O29 1 0.002 0.933 0.727 1.0 S S30 1 0.488 0.456 0.246 1.0 S S31 1 0.790 0.258 0.746 1.0 Si Si32 1 0.791 0.038 0.250 1.0 Si Si33 1 0.219 0.761 0.248 1.0 Si Si34 1 0.488 0.529 0.748 1.0 Si Si35 1 0.212 0.959 0.750 1.0 [/CIF]

Sc2Te(SeO5)2

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.221 _cell_length_b 6.633 _cell_length_c 12.865 _cell_angle_alpha 78.235 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2Te(SeO5)2 _chemical_formula_sum 'Sc8 Te4 Se8 O40' _cell_volume 937.393 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.841 0.198 0.590 1.0 Sc Sc1 1 0.341 0.802 0.910 1.0 Sc Sc2 1 0.159 0.802 0.410 1.0 Sc Sc3 1 0.659 0.198 0.090 1.0 Sc Sc4 1 0.702 0.744 0.533 1.0 Sc Sc5 1 0.202 0.256 0.967 1.0 Sc Sc6 1 0.298 0.256 0.467 1.0 Sc Sc7 1 0.798 0.744 0.033 1.0 Te Te8 1 0.976 0.679 0.665 1.0 Te Te9 1 0.476 0.321 0.835 1.0 Te Te10 1 0.024 0.321 0.335 1.0 Te Te11 1 0.524 0.679 0.165 1.0 Se Se12 1 0.606 0.292 0.455 1.0 Se Se13 1 0.106 0.708 0.045 1.0 Se Se14 1 0.394 0.708 0.545 1.0 Se Se15 1 0.894 0.292 0.955 1.0 Se Se16 1 0.651 0.869 0.781 1.0 Se Se17 1 0.151 0.131 0.719 1.0 Se Se18 1 0.349 0.131 0.219 1.0 Se Se19 1 0.849 0.869 0.281 1.0 O O20 1 0.857 0.866 0.593 1.0 O O21 1 0.357 0.134 0.907 1.0 O O22 1 0.143 0.134 0.407 1.0 O O23 1 0.643 0.866 0.093 1.0 O O24 1 0.080 0.699 0.550 1.0 O O25 1 0.580 0.301 0.950 1.0 O O26 1 0.920 0.301 0.450 1.0 O O27 1 0.420 0.699 0.050 1.0 O O28 1 0.879 0.456 0.647 1.0 O O29 1 0.379 0.544 0.853 1.0 O O30 1 0.121 0.544 0.353 1.0 O O31 1 0.621 0.456 0.147 1.0 O O32 1 0.685 0.421 0.540 1.0 O O33 1 0.185 0.579 0.960 1.0 O O34 1 0.315 0.579 0.460 1.0 O O35 1 0.815 0.421 0.040 1.0 O O36 1 0.691 0.072 0.498 1.0 O O37 1 0.191 0.928 0.002 1.0 O O38 1 0.309 0.928 0.502 1.0 O O39 1 0.809 0.072 0.998 1.0 O O40 1 0.475 0.241 0.522 1.0 O O41 1 0.975 0.759 0.978 1.0 O O42 1 0.525 0.759 0.478 1.0 O O43 1 0.025 0.241 0.022 1.0 O O44 1 0.629 0.717 0.692 1.0 O O45 1 0.129 0.283 0.808 1.0 O O46 1 0.371 0.283 0.308 1.0 O O47 1 0.871 0.717 0.192 1.0 O O48 1 0.722 0.088 0.731 1.0 O O49 1 0.222 0.912 0.769 1.0 O O50 1 0.278 0.912 0.269 1.0 O O51 1 0.778 0.088 0.231 1.0 O O52 1 0.730 0.730 0.880 1.0 O O53 1 0.230 0.270 0.620 1.0 O O54 1 0.270 0.270 0.120 1.0 O O55 1 0.770 0.730 0.380 1.0 O O56 1 0.517 0.929 0.824 1.0 O O57 1 0.017 0.071 0.676 1.0 O O58 1 0.483 0.071 0.176 1.0 O O59 1 0.983 0.929 0.324 1.0 [/CIF]

SrMgP2O7

P2_1/c

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.391 _cell_length_b 5.373 _cell_length_c 13.946 _cell_angle_alpha 68.092 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMgP2O7 _chemical_formula_sum 'Sr4 Mg4 P8 O28' _cell_volume 583.316 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.164 0.510 0.778 1.0 Sr Sr1 1 0.664 0.490 0.722 1.0 Sr Sr2 1 0.836 0.490 0.222 1.0 Sr Sr3 1 0.336 0.510 0.278 1.0 Mg Mg4 1 0.349 0.215 0.607 1.0 Mg Mg5 1 0.150 0.215 0.107 1.0 Mg Mg6 1 0.650 0.785 0.393 1.0 Mg Mg7 1 0.850 0.785 0.893 1.0 P P8 1 0.965 0.076 0.670 1.0 P P9 1 0.202 0.833 0.979 1.0 P P10 1 0.535 0.076 0.170 1.0 P P11 1 0.035 0.924 0.330 1.0 P P12 1 0.798 0.167 0.021 1.0 P P13 1 0.298 0.833 0.479 1.0 P P14 1 0.702 0.167 0.521 1.0 P P15 1 0.465 0.924 0.830 1.0 O O16 1 0.096 0.769 0.901 1.0 O O17 1 0.596 0.231 0.599 1.0 O O18 1 0.904 0.231 0.099 1.0 O O19 1 0.404 0.769 0.401 1.0 O O20 1 0.170 0.116 0.977 1.0 O O21 1 0.670 0.884 0.523 1.0 O O22 1 0.830 0.884 0.023 1.0 O O23 1 0.330 0.116 0.477 1.0 O O24 1 0.195 0.606 0.086 1.0 O O25 1 0.695 0.394 0.414 1.0 O O26 1 0.805 0.394 0.914 1.0 O O27 1 0.305 0.606 0.586 1.0 O O28 1 0.385 0.190 0.762 1.0 O O29 1 0.885 0.810 0.738 1.0 O O30 1 0.615 0.810 0.238 1.0 O O31 1 0.115 0.190 0.262 1.0 O O32 1 0.114 0.824 0.444 1.0 O O33 1 0.614 0.176 0.056 1.0 O O34 1 0.886 0.176 0.556 1.0 O O35 1 0.386 0.824 0.944 1.0 O O36 1 0.860 0.976 0.345 1.0 O O37 1 0.360 0.024 0.155 1.0 O O38 1 0.140 0.024 0.655 1.0 O O39 1 0.640 0.976 0.845 1.0 O O40 1 0.061 0.707 0.286 1.0 O O41 1 0.561 0.293 0.214 1.0 O O42 1 0.939 0.293 0.714 1.0 O O43 1 0.439 0.707 0.786 1.0 [/CIF]

Li7V3P8O29

P1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.850 _cell_length_b 9.842 _cell_length_c 13.931 _cell_angle_alpha 90.141 _cell_angle_beta 90.249 _cell_angle_gamma 60.182 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7V3P8O29 _chemical_formula_sum 'Li14 V6 P16 O58' _cell_volume 1171.745 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.910 0.321 0.566 1.0 Li Li1 1 0.675 0.672 0.388 1.0 Li Li2 1 0.674 0.669 0.886 1.0 Li Li3 1 0.781 0.299 0.060 1.0 Li Li4 1 0.310 0.913 0.061 1.0 Li Li5 1 0.660 0.237 0.443 1.0 Li Li6 1 0.326 0.764 0.563 1.0 Li Li7 1 0.689 0.086 0.934 1.0 Li Li8 1 0.217 0.697 0.942 1.0 Li Li9 1 0.331 0.338 0.114 1.0 Li Li10 1 0.097 0.668 0.437 1.0 Li Li11 1 0.233 0.094 0.442 1.0 Li Li12 1 0.092 0.226 0.936 1.0 Li Li13 1 0.946 0.985 0.512 1.0 V V14 1 0.566 0.432 0.251 1.0 V V15 1 0.435 0.565 0.751 1.0 V V16 1 0.571 0.994 0.745 1.0 V V17 1 0.434 0.003 0.251 1.0 V V18 1 0.997 0.570 0.247 1.0 V V19 1 0.002 0.434 0.748 1.0 P P20 1 0.911 0.773 0.838 1.0 P P21 1 0.776 0.915 0.339 1.0 P P22 1 0.911 0.319 0.344 1.0 P P23 1 0.660 0.668 0.128 1.0 P P24 1 0.663 0.665 0.626 1.0 P P25 1 0.770 0.323 0.843 1.0 P P26 1 0.684 0.228 0.659 1.0 P P27 1 0.323 0.909 0.843 1.0 P P28 1 0.677 0.091 0.152 1.0 P P29 1 0.321 0.771 0.344 1.0 P P30 1 0.232 0.678 0.159 1.0 P P31 1 0.333 0.332 0.375 1.0 P P32 1 0.340 0.328 0.873 1.0 P P33 1 0.086 0.688 0.653 1.0 P P34 1 0.232 0.083 0.658 1.0 P P35 1 0.090 0.232 0.158 1.0 O O36 1 0.016 0.775 0.561 1.0 O O37 1 0.921 0.748 0.341 1.0 O O38 1 0.744 0.010 0.060 1.0 O O39 1 0.746 0.920 0.840 1.0 O O40 1 0.886 0.630 0.825 1.0 O O41 1 0.816 0.655 0.172 1.0 O O42 1 0.893 0.484 0.333 1.0 O O43 1 0.996 0.250 0.068 1.0 O O44 1 0.921 0.331 0.844 1.0 O O45 1 0.669 0.810 0.670 1.0 O O46 1 0.629 0.898 0.335 1.0 O O47 1 0.809 0.511 0.658 1.0 O O48 1 0.656 0.664 0.020 1.0 O O49 1 0.643 0.675 0.519 1.0 O O50 1 0.658 0.519 0.170 1.0 O O51 1 0.489 0.886 0.827 1.0 O O52 1 0.517 0.815 0.168 1.0 O O53 1 0.748 0.333 0.344 1.0 O O54 1 0.787 0.214 0.752 1.0 O O55 1 0.778 0.220 0.570 1.0 O O56 1 0.747 0.250 0.931 1.0 O O57 1 0.630 0.491 0.825 1.0 O O58 1 0.510 0.674 0.671 1.0 O O59 1 0.671 0.252 0.161 1.0 O O60 1 0.486 0.624 0.331 1.0 O O61 1 0.334 0.919 0.346 1.0 O O62 1 0.791 0.988 0.239 1.0 O O63 1 0.783 0.014 0.420 1.0 O O64 1 0.234 0.993 0.569 1.0 O O65 1 0.661 0.087 0.662 1.0 O O66 1 0.530 0.385 0.667 1.0 O O67 1 0.336 0.746 0.846 1.0 O O68 1 0.484 0.334 0.332 1.0 O O69 1 0.374 0.510 0.176 1.0 O O70 1 0.254 0.750 0.070 1.0 O O71 1 0.235 0.761 0.430 1.0 O O72 1 0.221 0.786 0.248 1.0 O O73 1 0.251 0.669 0.665 1.0 O O74 1 0.488 0.178 0.833 1.0 O O75 1 0.509 0.122 0.173 1.0 O O76 1 0.345 0.477 0.830 1.0 O O77 1 0.346 0.336 0.980 1.0 O O78 1 0.351 0.322 0.482 1.0 O O79 1 0.182 0.486 0.337 1.0 O O80 1 0.383 0.091 0.671 1.0 O O81 1 0.322 0.192 0.333 1.0 O O82 1 0.085 0.664 0.161 1.0 O O83 1 0.984 0.798 0.740 1.0 O O84 1 0.009 0.764 0.921 1.0 O O85 1 0.090 0.532 0.663 1.0 O O86 1 0.190 0.332 0.838 1.0 O O87 1 0.115 0.375 0.175 1.0 O O88 1 0.247 0.081 0.157 1.0 O O89 1 0.246 0.003 0.932 1.0 O O90 1 0.214 0.996 0.752 1.0 O O91 1 0.086 0.246 0.658 1.0 O O92 1 0.003 0.232 0.432 1.0 O O93 1 0.997 0.220 0.250 1.0 [/CIF]

Ce10(B3C4)3

P4_12_12

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.317 _cell_length_b 8.317 _cell_length_c 24.679 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce10(B3C4)3 _chemical_formula_sum 'Ce40 B36 C48' _cell_volume 1706.986 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.492 0.189 0.581 1.0 Ce Ce1 1 0.008 0.689 0.669 1.0 Ce Ce2 1 0.799 0.295 0.681 1.0 Ce Ce3 1 0.603 0.917 0.708 1.0 Ce Ce4 1 0.189 0.492 0.419 1.0 Ce Ce5 1 0.399 0.705 0.945 1.0 Ce Ce6 1 0.990 0.101 0.441 1.0 Ce Ce7 1 0.795 0.701 0.431 1.0 Ce Ce8 1 0.701 0.795 0.569 1.0 Ce Ce9 1 0.299 0.205 0.069 1.0 Ce Ce10 1 0.705 0.399 0.055 1.0 Ce Ce11 1 0.917 0.603 0.292 1.0 Ce Ce12 1 0.510 0.601 0.809 1.0 Ce Ce13 1 0.811 0.508 0.919 1.0 Ce Ce14 1 0.205 0.101 0.695 1.0 Ce Ce15 1 0.010 0.899 0.941 1.0 Ce Ce16 1 0.205 0.299 0.931 1.0 Ce Ce17 1 0.101 0.205 0.305 1.0 Ce Ce18 1 0.508 0.811 0.081 1.0 Ce Ce19 1 0.795 0.899 0.195 1.0 Ce Ce20 1 0.397 0.083 0.208 1.0 Ce Ce21 1 0.992 0.311 0.169 1.0 Ce Ce22 1 0.083 0.397 0.792 1.0 Ce Ce23 1 0.295 0.601 0.555 1.0 Ce Ce24 1 0.899 0.010 0.059 1.0 Ce Ce25 1 0.583 0.103 0.958 1.0 Ce Ce26 1 0.490 0.399 0.309 1.0 Ce Ce27 1 0.897 0.417 0.542 1.0 Ce Ce28 1 0.103 0.583 0.042 1.0 Ce Ce29 1 0.201 0.705 0.181 1.0 Ce Ce30 1 0.399 0.490 0.691 1.0 Ce Ce31 1 0.705 0.201 0.819 1.0 Ce Ce32 1 0.601 0.510 0.191 1.0 Ce Ce33 1 0.295 0.799 0.319 1.0 Ce Ce34 1 0.311 0.992 0.831 1.0 Ce Ce35 1 0.899 0.795 0.805 1.0 Ce Ce36 1 0.601 0.295 0.445 1.0 Ce Ce37 1 0.417 0.897 0.458 1.0 Ce Ce38 1 0.101 0.990 0.559 1.0 Ce Ce39 1 0.689 0.008 0.331 1.0 B B40 1 0.904 0.213 0.969 1.0 B B41 1 0.371 0.502 0.111 1.0 B B42 1 0.596 0.713 0.281 1.0 B B43 1 0.082 0.918 0.250 1.0 B B44 1 0.498 0.629 0.389 1.0 B B45 1 0.871 0.998 0.639 1.0 B B46 1 0.918 0.082 0.750 1.0 B B47 1 0.629 0.124 0.117 1.0 B B48 1 0.787 0.096 0.531 1.0 B B49 1 0.287 0.404 0.219 1.0 B B50 1 0.404 0.287 0.781 1.0 B B51 1 0.124 0.629 0.883 1.0 B B52 1 0.292 0.200 0.476 1.0 B B53 1 0.624 0.871 0.867 1.0 B B54 1 0.208 0.700 0.774 1.0 B B55 1 0.002 0.129 0.861 1.0 B B56 1 0.418 0.418 0.000 1.0 B B57 1 0.713 0.596 0.719 1.0 B B58 1 0.871 0.624 0.133 1.0 B B59 1 0.876 0.371 0.383 1.0 B B60 1 0.700 0.208 0.226 1.0 B B61 1 0.792 0.300 0.274 1.0 B B62 1 0.129 0.376 0.633 1.0 B B63 1 0.800 0.708 0.024 1.0 B B64 1 0.213 0.904 0.031 1.0 B B65 1 0.998 0.871 0.361 1.0 B B66 1 0.096 0.787 0.469 1.0 B B67 1 0.371 0.876 0.617 1.0 B B68 1 0.129 0.002 0.139 1.0 B B69 1 0.502 0.371 0.889 1.0 B B70 1 0.708 0.800 0.976 1.0 B B71 1 0.629 0.498 0.611 1.0 B B72 1 0.300 0.792 0.726 1.0 B B73 1 0.582 0.582 0.500 1.0 B B74 1 0.376 0.129 0.367 1.0 B B75 1 0.200 0.292 0.524 1.0 C C76 1 0.301 0.994 0.929 1.0 C C77 1 0.409 0.506 0.052 1.0 C C78 1 0.709 0.003 0.485 1.0 C C79 1 0.801 0.506 0.821 1.0 C C80 1 0.909 0.994 0.698 1.0 C C81 1 0.893 0.399 0.442 1.0 C C82 1 0.699 0.006 0.429 1.0 C C83 1 0.006 0.699 0.571 1.0 C C84 1 0.994 0.301 0.071 1.0 C C85 1 0.091 0.800 0.408 1.0 C C86 1 0.409 0.300 0.842 1.0 C C87 1 0.006 0.091 0.802 1.0 C C88 1 0.800 0.091 0.592 1.0 C C89 1 0.997 0.291 0.015 1.0 C C90 1 0.316 0.800 0.667 1.0 C C91 1 0.591 0.700 0.342 1.0 C C92 1 0.497 0.209 0.735 1.0 C C93 1 0.601 0.107 0.058 1.0 C C94 1 0.200 0.684 0.833 1.0 C C95 1 0.107 0.601 0.942 1.0 C C96 1 0.607 0.899 0.808 1.0 C C97 1 0.091 0.006 0.198 1.0 C C98 1 0.209 0.497 0.265 1.0 C C99 1 0.700 0.591 0.658 1.0 C C100 1 0.003 0.709 0.515 1.0 C C101 1 0.700 0.816 0.917 1.0 C C102 1 0.300 0.409 0.158 1.0 C C103 1 0.494 0.199 0.679 1.0 C C104 1 0.506 0.801 0.179 1.0 C C105 1 0.994 0.909 0.302 1.0 C C106 1 0.399 0.893 0.558 1.0 C C107 1 0.101 0.393 0.692 1.0 C C108 1 0.503 0.791 0.235 1.0 C C109 1 0.199 0.494 0.321 1.0 C C110 1 0.909 0.200 0.908 1.0 C C111 1 0.816 0.700 0.083 1.0 C C112 1 0.791 0.503 0.765 1.0 C C113 1 0.899 0.607 0.192 1.0 C C114 1 0.184 0.300 0.583 1.0 C C115 1 0.591 0.494 0.552 1.0 C C116 1 0.200 0.909 0.092 1.0 C C117 1 0.506 0.409 0.948 1.0 C C118 1 0.393 0.101 0.308 1.0 C C119 1 0.291 0.997 0.985 1.0 C C120 1 0.800 0.316 0.333 1.0 C C121 1 0.494 0.591 0.448 1.0 C C122 1 0.300 0.184 0.417 1.0 C C123 1 0.684 0.200 0.167 1.0 [/CIF]

SrN6

Fddd

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.132 _cell_length_b 6.563 _cell_length_c 6.627 _cell_angle_alpha 77.520 _cell_angle_beta 62.445 _cell_angle_gamma 62.152 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrN6 _chemical_formula_sum 'Sr2 N12' _cell_volume 209.069 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.625 0.750 0.750 1.0 Sr Sr1 1 0.375 0.250 0.250 1.0 N N2 1 0.831 0.382 0.497 1.0 N N3 1 0.210 0.118 0.003 1.0 N N4 1 1.000 0.250 0.000 1.0 N N5 1 0.750 0.250 0.500 1.0 N N6 1 0.000 0.750 1.000 1.0 N N7 1 0.250 0.750 0.500 1.0 N N8 1 0.328 0.882 0.503 1.0 N N9 1 0.213 0.618 0.997 1.0 N N10 1 0.790 0.882 0.997 1.0 N N11 1 0.169 0.618 0.503 1.0 N N12 1 0.672 0.118 0.497 1.0 N N13 1 0.787 0.382 0.003 1.0 [/CIF]

MnCuAu2

Immm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.195 _cell_length_b 10.195 _cell_length_c 10.195 _cell_angle_alpha 122.591 _cell_angle_beta 119.118 _cell_angle_gamma 88.553 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnCuAu2 _chemical_formula_sum 'Mn1 Cu1 Au2' _cell_volume 738.523 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.000 0.000 0.000 1.0 Cu Cu1 1 0.000 0.500 0.500 1.0 Au Au2 1 0.000 0.250 0.250 1.0 Au Au3 1 0.000 0.750 0.750 1.0 [/CIF]

LiMnPO4

Pna2_1

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.142 _cell_length_b 10.379 _cell_length_c 6.973 _cell_angle_alpha 90.000 _cell_angle_beta 89.993 _cell_angle_gamma 89.994 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMnPO4 _chemical_formula_sum 'Li4 Mn4 P4 O16' _cell_volume 372.187 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.245 0.151 0.496 1.0 Li Li1 1 0.745 0.349 0.996 1.0 Li Li2 1 0.245 0.651 0.004 1.0 Li Li3 1 0.745 0.849 0.504 1.0 Mn Mn4 1 0.244 0.657 0.503 1.0 Mn Mn5 1 0.744 0.843 0.003 1.0 Mn Mn6 1 0.243 0.157 0.997 1.0 Mn Mn7 1 0.744 0.343 0.497 1.0 P P8 1 0.750 0.097 0.747 1.0 P P9 1 0.250 0.403 0.247 1.0 P P10 1 0.750 0.597 0.753 1.0 P P11 1 0.250 0.903 0.253 1.0 O O12 1 0.198 0.050 0.248 1.0 O O13 1 0.698 0.450 0.748 1.0 O O14 1 0.198 0.550 0.252 1.0 O O15 1 0.698 0.950 0.752 1.0 O O16 1 0.048 0.125 0.740 1.0 O O17 1 0.548 0.375 0.240 1.0 O O18 1 0.048 0.625 0.760 1.0 O O19 1 0.548 0.875 0.260 1.0 O O20 1 0.620 0.157 0.567 1.0 O O21 1 0.120 0.343 0.067 1.0 O O22 1 0.620 0.657 0.933 1.0 O O23 1 0.120 0.843 0.433 1.0 O O24 1 0.640 0.162 0.933 1.0 O O25 1 0.141 0.338 0.433 1.0 O O26 1 0.641 0.662 0.567 1.0 O O27 1 0.141 0.838 0.067 1.0 [/CIF]

CaReN2

R-3m

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.703 _cell_length_b 5.703 _cell_length_c 5.703 _cell_angle_alpha 32.121 _cell_angle_beta 32.121 _cell_angle_gamma 32.121 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaReN2 _chemical_formula_sum 'Ca1 Re1 N2' _cell_volume 46.606 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.000 0.000 0.000 1.0 Re Re1 1 0.500 0.500 0.500 1.0 N N2 1 0.763 0.763 0.763 1.0 N N3 1 0.237 0.237 0.237 1.0 [/CIF]

YMg6CuO8

P4/mmm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.070 _cell_length_b 4.378 _cell_length_c 4.378 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMg6CuO8 _chemical_formula_sum 'Y1 Mg6 Cu1 O8' _cell_volume 173.844 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.000 0.000 0.000 1.0 Mg Mg1 1 0.000 0.500 0.500 1.0 Mg Mg2 1 0.500 0.500 0.500 1.0 Mg Mg3 1 0.274 0.000 0.500 1.0 Mg Mg4 1 0.726 0.000 0.500 1.0 Mg Mg5 1 0.274 0.500 0.000 1.0 Mg Mg6 1 0.726 0.500 0.000 1.0 Cu Cu7 1 0.500 0.000 0.000 1.0 O O8 1 0.245 0.000 0.000 1.0 O O9 1 0.755 0.000 0.000 1.0 O O10 1 0.251 0.500 0.500 1.0 O O11 1 0.749 0.500 0.500 1.0 O O12 1 0.000 0.000 0.500 1.0 O O13 1 0.500 0.000 0.500 1.0 O O14 1 0.000 0.500 0.000 1.0 O O15 1 0.500 0.500 0.000 1.0 [/CIF]

Ti3N2O3

Cmcm

[CIF] data_chemnlp _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.239 _cell_length_b 5.239 _cell_length_c 9.840 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 137.162 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3N2O3 _chemical_formula_sum 'Ti6 N4 O6' _cell_volume 183.615 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.801 0.199 0.250 1.0 Ti Ti1 1 0.857 0.143 0.947 1.0 Ti Ti2 1 0.857 0.143 0.553 1.0 Ti Ti3 1 0.199 0.801 0.750 1.0 Ti Ti4 1 0.143 0.857 0.053 1.0 Ti Ti5 1 0.143 0.857 0.447 1.0 N N6 1 0.692 0.308 0.423 1.0 N N7 1 0.692 0.308 0.077 1.0 N N8 1 0.308 0.692 0.577 1.0 N N9 1 0.308 0.692 0.923 1.0 O O10 1 0.751 0.249 0.750 1.0 O O11 1 0.955 0.045 0.118 1.0 O O12 1 0.955 0.045 0.382 1.0 O O13 1 0.045 0.955 0.882 1.0 O O14 1 0.249 0.751 0.250 1.0 O O15 1 0.045 0.955 0.618 1.0 [/CIF]